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

• ChemBase ID: 58207
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1(cc(c(n1)C)C(=O)O)C(C)C
• Canonical SMILES: OC(=O)c1cn(nc1C)C(C)C
• InChI: InChI=1S/C8H12N2O2/c1-5(2)10-4-7(8(11)12)6(3)9-10/h4-5H,1-3H3,(H,11,12)
• InChIKey: JOTOIXQDQQRWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08700649
• PubChem SID: 162062970
• PubChem CID: 14277911

CALCULATED PROPERTIES

• Acid pKa: 3.2954898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3103328
• LogD (pH = 7.4): -2.48125
• Log P: 0.68343693
• Molar Refractivity: 55.9765 cm^3
• Polarizability: 16.721428 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.068

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%