ChemFOnt: Showing chemical card for (S)-3-(4-(1-(3-(3,5-Dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid (CFc000234299)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:03 UTC

Chemfont ID

CFc000234299

Molecule Identification

Common Name

(S)-3-(4-(1-(3-(3,5-Dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid

Definition

CHEMBL3799802 belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review very few articles have been published on CHEMBL3799802.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-3-(4-(1-(3-(3,5-Dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoate	Generator
3-[(4-{1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl]ethyl}phenyl)formamido]propanoate	Generator

Chemical Formula

C₃₂H₂₇Cl₂N₃O₄

Average Molecular Weight

588.49

Monoisotopic Molecular Weight

587.1378618

IUPAC Name

3-[(4-{1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl]ethyl}phenyl)formamido]propanoic acid

Traditional Name

3-[(4-{1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl}phenyl)formamido]propanoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1)C=C(C=C2)C1=CC(=NN1C(C)C1=CC=C(C=C1)C(=O)NCCC(O)=O)C1=CC(Cl)=CC(Cl)=C1

InChI Identifier

InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)

InChI Key

DNTVJEMGHBIUMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Beta amino acid or derivatives
Phenylpyrazole
Naphthalene
Benzamide
Benzoic acid or derivatives
Anisole
Benzoyl
1,3-dichlorobenzene
Phenol ether
Alkyl aryl ether
Halobenzene
Chlorobenzene
Aryl chloride
Benzenoid
Aryl halide
Monocyclic benzene moiety
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organochloride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0002 g/L	ALOGPS
logP	7.23	ALOGPS
logP	6.85	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	2.22	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.45 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	171.05 m³·mol⁻¹	ChemAxon
Polarizability	62.98 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0254774

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30922902

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57882748

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (S)-3-(4-(1-(3-(3,5-Dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid (CFc000234299)

MOL for CFc000234299 ((S)-3-(4-(1-(3-(3,5-Dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid)

3D MOL for CFc000234299 ((S)-3-(4-(1-(3-(3,5-Dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid)

3D SDF for CFc000234299 ((S)-3-(4-(1-(3-(3,5-Dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid)

3D-SDF for CFc000234299 ((S)-3-(4-(1-(3-(3,5-Dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid)

PDB for CFc000234299 ((S)-3-(4-(1-(3-(3,5-Dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid)

3D PDB for CFc000234299 ((S)-3-(4-(1-(3-(3,5-Dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid)

SMILES for CFc000234299 ((S)-3-(4-(1-(3-(3,5-Dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid)

INCHI for CFc000234299 ((S)-3-(4-(1-(3-(3,5-Dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid)

Structure for CFc000234299 ((S)-3-(4-(1-(3-(3,5-Dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid)

3D Structure for CFc000234299 ((S)-3-(4-(1-(3-(3,5-Dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid)