2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid

• ChemBase ID: 272031
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(c([nH]nc1C)C)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C8H12N2O2/c1-4(8(11)12)7-5(2)9-10-6(7)3/h4H,1-3H3,(H,9,10)(H,11,12)
• InChIKey: NZNHRSWYGFKKBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
• IUPAC Traditional name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD08700814
• PubChem SID: 164327941
• PubChem CID: 23005836

CALCULATED PROPERTIES

• Acid pKa: 4.253589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6499831
• LogD (pH = 7.4): -2.3214025
• Log P: 0.38656142
• Molar Refractivity: 45.3687 cm^3
• Polarizability: 16.737974 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.26

Product Information

• Purity: 95%