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

• ChemBase ID: 246381
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(c(n(nc1)C(C)C)C)C(=O)O
• Canonical SMILES: CC(n1ncc(c1C)C(=O)O)C
• InChI: InChI=1S/C8H12N2O2/c1-5(2)10-6(3)7(4-9-10)8(11)12/h4-5H,1-3H3,(H,11,12)
• InChIKey: IIUHZXGAQHOQSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-isopropyl-5-methylpyrazole-4-carboxylic acid
• Synonyms: 5-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD08700650
• PubChem SID: 164302291
• PubChem CID: 23005671

CALCULATED PROPERTIES

• Acid pKa: 3.2748876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2037148
• LogD (pH = 7.4): -2.4056036
• Log P: 0.9068422
• Molar Refractivity: 56.5347 cm^3
• Polarizability: 16.7231 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.068

Product Information

• Purity: 95%