1-butyl-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 240625
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(c(n(nc1)CCCC)C)C(=O)O
• Canonical SMILES: Cc1c(cnn1CCCC)C(=O)O
• InChI: InChI=1S/C9H14N2O2/c1-3-4-5-11-7(2)8(6-10-11)9(12)13/h6H,3-5H2,1-2H3,(H,12,13)
• InChIKey: ABGVZDVGKJGKSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-5-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-butyl-5-methylpyrazole-4-carboxylic acid
• Synonyms: 1-butyl-5-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD14609660
• PubChem SID: 164296535
• PubChem CID: 61271851

CALCULATED PROPERTIES

• Acid pKa: 3.2769365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.65285337
• LogD (pH = 7.4): -1.8550158
• Log P: 1.45218
• Molar Refractivity: 61.2409 cm^3
• Polarizability: 18.552326 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.817

Product Information

• Purity: 95%