3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 259984
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1(c(n[nH]c1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]nc1c1ccncc1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)7-5-11-12-8(7)6-1-3-10-4-2-6/h1-5H,(H,11,12)(H,13,14)
• InChIKey: WIBGOIFXFBESPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid
• Synonyms: 3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11190934
• PubChem SID: 164315894
• PubChem CID: 28948770

CALCULATED PROPERTIES

• Acid pKa: 3.0055246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3111993
• LogD (pH = 7.4): -2.6434338
• Log P: 0.041479304
• Molar Refractivity: 49.6089 cm^3
• Polarizability: 19.526917 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 334 - 336°C
• Hydrophobicity(logP): 0.348

Product Information

• Purity: 95%