1-(pentan-3-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 274961
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1c(ccn1C(CC)CC)C(=O)O
• Canonical SMILES: CCC(n1ccc(n1)C(=O)O)CC
• InChI: InChI=1S/C9H14N2O2/c1-3-7(4-2)11-6-5-8(10-11)9(12)13/h5-7H,3-4H2,1-2H3,(H,12,13)
• InChIKey: JSQWOFVSYCVMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18839035
• PubChem SID: 164330871
• PubChem CID: 54593441

CALCULATED PROPERTIES

• Acid pKa: 3.171537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.041909315
• LogD (pH = 7.4): -1.1875073
• Log P: 2.2629669
• Molar Refractivity: 60.061 cm^3
• Polarizability: 18.63274 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 2.157

Product Information

• Purity: 95%