1-(butan-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 245995
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1c(cc(n1C(CC)C)C)C(=O)O
• Canonical SMILES: Cc1cc(nn1C(CC)C)C(=O)O
• InChI: InChI=1S/C9H14N2O2/c1-4-6(2)11-7(3)5-8(10-11)9(12)13/h5-6H,4H2,1-3H3,(H,12,13)
• InChIKey: IQPMPJCZZSUXLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-(sec-butyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(butan-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid

Database IDs

• PubChem SID: 164301905
• PubChem CID: 71757849

CALCULATED PROPERTIES

• Acid pKa: 3.1756973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3626891
• LogD (pH = 7.4): -1.5100785
• Log P: 1.9400058
• Molar Refractivity: 60.6867 cm^3
• Polarizability: 18.557129 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.897

Product Information

• Purity: 95%