4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid

C13H10N4O3 — CID 59477952

IUPAC4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid
SMILESCC(=O)Nc1nn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIInChI=1S/C13H10N4O3/c1-8(18)15-12-10(6-14)7-17(16-12)11-4-2-9(3-5-11)13(19)20/h2-5,7H,1H3,(H,19,20)(H,15,16,18)
InChIKeyYFYFLKNBDKJQGS-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.40
Rot. Bonds3

About 4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid

4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid (PubChem CID 59477952) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid
PubChem CID59477952
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid
SMILESCC(=O)Nc1nn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIInChI=1S/C13H10N4O3/c1-8(18)15-12-10(6-14)7-17(16-12)11-4-2-9(3-5-11)13(19)20/h2-5,7H,1H3,(H,19,20)(H,15,16,18)
InChIKeyYFYFLKNBDKJQGS-UHFFFAOYSA-N
XLogP1.40
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1H-pyrazol-1-yl)benzoic acid
CID 736527
4-{[(1,5-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}benzoic acid
CID 3239547
Tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536248
ethyl 4-({[(1-methyl-1H-pyrazol-3-yl)amino]carbonyl}amino)benzoate
CID 971878
4-(5-Amino-4-phenyl-1-pyrazolyl)benzoic acid
CID 1302358
4-(5-amino-4-cyano-1H-pyrazol-1-yl)benzoic acid
CID 2451195
4-[4-Cyano-3-(dimethylaminomethylideneamino)pyrazol-1-yl]benzoic acid
CID 59477537
4-(3-Benzamido-4-cyanopyrazol-1-yl)benzoic acid
CID 59477597
4-[4-Cyano-3-[(2-phenylacetyl)amino]pyrazol-1-yl]benzoic acid
CID 59477900
4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoic acid
CID 780318
4-(3-methyl-1H-pyrazol-1-yl)benzoic acid
CID 1180478
4-(4-methyl-1H-pyrazol-1-yl)benzoic acid
CID 22605460

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid?
The IUPAC name of 4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid (CID 59477952) is 4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid?
The canonical SMILES for 4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid is CC(=O)Nc1nn(-c2ccc(C(=O)O)cc2)cc1C#N.
What is the InChIKey of 4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid?
The InChIKey is YFYFLKNBDKJQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c1-8(18)15-12-10(6-14)7-17(16-12)11-4-2-9(3-5-11)13(19)20/h2-5,7H,1H3,(H,19,20)(H,15,16,18).
What are the key properties of 4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid?
4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid has a molecular weight of 270.25 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamido-4-cyanopyrazol-1-yl)benzoic acid is sourced from PubChem (CID 59477952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).