3-(1H-pyrazol-4-yl)propanoic acid

• ChemBase ID: 307353
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1[nH]cc(c1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c[nH]nc1
• InChI: InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-8-4-5/h3-4H,1-2H2,(H,7,8)(H,9,10)
• InChIKey: YOFXFEFEHOILIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-4-yl)propanoic acid
• IUPAC Traditional name: 3-(1H-pyrazol-4-yl)propanoic acid
• Synonyms: 3-(1H-pyrazol-4-yl)propanoic acid

Database IDs

• CAS Number: 1174309-53-5
• MDL Number: MFCD09864329

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2301191
• LogD (pH = 7.4): -2.8450313
• Log P: 0.25704822
• Molar Refractivity: 35.654 cm^3
• Polarizability: 13.240316 Å^3
• Polar Surface Area: 65.98 Å^2