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

• ChemBase ID: 285579
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(nn(c(c1)C(C)C)C)C(=O)O
• Canonical SMILES: CC(c1cc(nn1C)C(=O)O)C
• InChI: InChI=1S/C8H12N2O2/c1-5(2)7-4-6(8(11)12)9-10(7)3/h4-5H,1-3H3,(H,11,12)
• InChIKey: WGUJIFSGTIEUPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-1-methylpyrazole-3-carboxylic acid
• Synonyms: 1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09901187
• PubChem SID: 180671110
• PubChem CID: 20549812

CALCULATED PROPERTIES

• Acid pKa: 3.1746619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7718574
• LogD (pH = 7.4): -1.918624
• Log P: 1.5315957
• Molar Refractivity: 55.9909 cm^3
• Polarizability: 16.727343 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.458

Product Information

• Purity: 95%