ChemFOnt: Showing chemical card for 3-chloro-5-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid (CFc000161218)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:50:18 UTC

Chemfont ID

CFc000161218

Molecule Identification

Common Name

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

Definition

Halosulfuron belongs to the class of organic compounds known as pyrimidinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a pyrimidine ring which is substituted with a sulfonylurea at the ring 2-position. Based on a literature review a significant number of articles have been published on Halosulfuron.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Halosulphuron	Generator

Chemical Formula

C₁₂H₁₃ClN₆O₇S

Average Molecular Weight

420.78

Monoisotopic Molecular Weight

420.0254957

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H13ClN6O7S/c1-19-9(7(10(20)21)8(13)17-19)27(23,24)18-12(22)16-11-14-5(25-2)4-6(15-11)26-3/h4H,1-3H3,(H,20,21)(H2,14,15,16,18,22)

InChI Key

LXKOADMMGWXPJQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a pyrimidine ring which is substituted with a sulfonylurea at the ring 2-position.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Sulfonylureas

Direct Parent

Pyrimidinyl-2-sulfonylureas

Alternative Parents

Substituents

Pyrimidinyl-2-sulfonylurea
Pyrazole-4-carboxylic acid or derivatives
Alkyl aryl ether
Aryl chloride
Aryl halide
Pyrimidine
Azole
Heteroaromatic compound
Vinylogous amide
Vinylogous halide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Pyrazole
Carbonic acid derivative
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organooxygen compound
Organosulfur compound
Carbonyl group
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	0.28 g/L	ALOGPS
logP	1.05	ALOGPS
logP	1.73	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	178.12 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.11 m³·mol⁻¹	ChemAxon
Polarizability	36.63 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

HMDB0180810

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

77930

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86414

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-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid (CFc000161218)

MOL for CFc000161218 (3-chloro-5-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid)

3D MOL for CFc000161218 (3-chloro-5-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid)

3D SDF for CFc000161218 (3-chloro-5-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid)

3D-SDF for CFc000161218 (3-chloro-5-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid)

PDB for CFc000161218 (3-chloro-5-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid)

3D PDB for CFc000161218 (3-chloro-5-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid)

SMILES for CFc000161218 (3-chloro-5-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid)

INCHI for CFc000161218 (3-chloro-5-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid)

Structure for CFc000161218 (3-chloro-5-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid)

3D Structure for CFc000161218 (3-chloro-5-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid)