ChemFOnt: Showing chemical card for 3-chloro-5-({[(4,6-dimethoxy-1-oxo-1λ⁵-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid (CFc000161222)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:50:19 UTC

Chemfont ID

CFc000161222

Molecule Identification

Common Name

3-chloro-5-({[(4,6-dimethoxy-1-oxo-1λ⁵-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid

Definition

3-chloro-5-({[(4,6-dimethoxy-1-oxo-1λ⁵-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group. Based on a literature review very few articles have been published on 3-chloro-5-({[(4,6-dimethoxy-1-oxo-1λ⁵-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Chloro-5-({[(4,6-dimethoxy-1-oxo-1-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylate	Generator
3-Chloro-5-({[(4,6-dimethoxy-1-oxo-1-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulphonyl)-1-methyl-1H-pyrazole-4-carboxylate	Generator
3-Chloro-5-({[(4,6-dimethoxy-1-oxo-1-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulphonyl)-1-methyl-1H-pyrazole-4-carboxylic acid	Generator
3-chloro-5-({[(4,6-dimethoxy-1-oxo-1λ⁵-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylate	Generator
3-chloro-5-({[(4,6-dimethoxy-1-oxo-1λ⁵-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulphonyl)-1-methyl-1H-pyrazole-4-carboxylate	Generator
3-chloro-5-({[(4,6-dimethoxy-1-oxo-1λ⁵-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulphonyl)-1-methyl-1H-pyrazole-4-carboxylic acid	Generator

Chemical Formula

C₁₂H₁₃ClN₆O₈S

Average Molecular Weight

436.78

Monoisotopic Molecular Weight

436.0204103

IUPAC Name

3-chloro-5-({[(4,6-dimethoxy-1-oxo-1lambda5-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid

Traditional Name

3-chloro-5-{[(4,6-dimethoxy-1-oxo-1lambda5-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]aminosulfonyl}-1-methylpyrazole-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=N(=O)C(N=C(O)NS(=O)(=O)C2=C(C(O)=O)C(Cl)=NN2C)=N1

InChI Identifier

InChI=1S/C12H13ClN6O8S/c1-18-9(7(10(20)21)8(13)16-18)28(24,25)17-12(22)15-11-14-5(26-2)4-6(27-3)19(11)23/h4H,1-3H3,(H,20,21)(H2,14,15,17,22)

InChI Key

ZMHUAABEVBRHSG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Pyrazole carboxylic acids and derivatives

Alternative Parents

Substituents

Pyrazole-4-carboxylic acid or derivatives
Alkyl aryl ether
Sulfonylurea
Aryl chloride
Aryl halide
Pyrimidine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Heteroaromatic compound
Aminosulfonyl compound
Vinylogous halide
Vinylogous amide
Azacycle
Carboxylic acid
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Ether
Monocarboxylic acid or derivatives
Organopnictogen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Organic zwitterion
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.25 g/L	ALOGPS
logP	0.95	ALOGPS
logP	0.51	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	0.71	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	190.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	106.58 m³·mol⁻¹	ChemAxon
Polarizability	37.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0180814

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-chloro-5-({[(4,6-dimethoxy-1-oxo-1λ⁵-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid (CFc000161222)

MOL for CFc000161222 (3-chloro-5-({[(4,6-dimethoxy-1-oxo-1λ⁵-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid)

3D MOL for CFc000161222 (3-chloro-5-({[(4,6-dimethoxy-1-oxo-1λ⁵-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid)

3D SDF for CFc000161222 (3-chloro-5-({[(4,6-dimethoxy-1-oxo-1λ⁵-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid)

3D-SDF for CFc000161222 (3-chloro-5-({[(4,6-dimethoxy-1-oxo-1λ⁵-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid)

PDB for CFc000161222 (3-chloro-5-({[(4,6-dimethoxy-1-oxo-1λ⁵-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid)

3D PDB for CFc000161222 (3-chloro-5-({[(4,6-dimethoxy-1-oxo-1λ⁵-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid)

SMILES for CFc000161222 (3-chloro-5-({[(4,6-dimethoxy-1-oxo-1λ⁵-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid)

INCHI for CFc000161222 (3-chloro-5-({[(4,6-dimethoxy-1-oxo-1λ⁵-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid)

Structure for CFc000161222 (3-chloro-5-({[(4,6-dimethoxy-1-oxo-1λ⁵-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid)

3D Structure for CFc000161222 (3-chloro-5-({[(4,6-dimethoxy-1-oxo-1λ⁵-pyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid)