5-methyl-1-propyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 122248
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(nn(c(c1)C)CCC)C(=O)O
• Canonical SMILES: Cc1cc(nn1CCC)C(=O)O
• InChI: InChI=1S/C8H12N2O2/c1-3-4-10-6(2)5-7(9-10)8(11)12/h5H,3-4H2,1-2H3,(H,11,12)
• InChIKey: HLTNVXVETKMVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-propyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-propylpyrazole-3-carboxylic acid
• Synonyms: 5-methyl-1-propyl-1H-pyrazole-3-carboxylic acid

Database IDs

• PubChem SID: 162216601
• PubChem CID: 16394848

CALCULATED PROPERTIES

• Acid pKa: 3.1762326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.77894074
• LogD (pH = 7.4): -1.9265958
• Log P: 1.5234308
• Molar Refractivity: 56.2679 cm^3
• Polarizability: 16.728146 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true