3-(5-amino-4-cyano-1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 271864
• Molecular Formular: C11H8N4O2
• Molecular Mass: 228.20682
• Monoisotopic Mass: 228.06472552
• SMILES: n1(c(c(cn1)C#N)N)c1cc(C(=O)O)ccc1
• Canonical SMILES: N#Cc1cnn(c1N)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H8N4O2/c12-5-8-6-14-15(10(8)13)9-3-1-2-7(4-9)11(16)17/h1-4,6H,13H2,(H,16,17)
• InChIKey: VUTCQUAPFBCQKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-4-cyano-1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid
• Synonyms: 3-(5-amino-4-cyano-1H-pyrazol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD09045256
• PubChem SID: 164327774
• PubChem CID: 16772929

CALCULATED PROPERTIES

• Acid pKa: 3.9388933
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.74080956
• LogD (pH = 7.4): -2.363044
• Log P: 0.7409039
• Molar Refractivity: 61.3512 cm^3
• Polarizability: 22.726986 Å^3
• Polar Surface Area: 104.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): 1.04

Product Information

• Purity: 95%