1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 259854
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(c(nn(c1)C)C(C)C)C(=O)O
• Canonical SMILES: Cn1nc(c(c1)C(=O)O)C(C)C
• InChI: InChI=1S/C8H12N2O2/c1-5(2)7-6(8(11)12)4-10(3)9-7/h4-5H,1-3H3,(H,11,12)
• InChIKey: ZOZXBTBRFQPZEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-isopropyl-1-methylpyrazole-4-carboxylic acid
• Synonyms: 1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11180212
• PubChem SID: 164315764
• PubChem CID: 14277922

CALCULATED PROPERTIES

• Acid pKa: 3.266681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8446314
• LogD (pH = 7.4): -2.0119708
• Log P: 1.212815
• Molar Refractivity: 56.0105 cm^3
• Polarizability: 16.721092 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.499

Product Information

• Purity: 95%