1-tert-butyl-5-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 53912
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1c(C(=O)O)nn(c1C)C(C)(C)C
• Canonical SMILES: OC(=O)c1nn(c(c1)C)C(C)(C)C
• InChI: InChI=1S/C9H14N2O2/c1-6-5-7(8(12)13)10-11(6)9(2,3)4/h5H,1-4H3,(H,12,13)
• InChIKey: FCFGJNOOQYQMKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-5-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-tert-butyl-5-methylpyrazole-3-carboxylic acid
• Synonyms: 1-tert-Butyl-5-methyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD01313628
• PubChem SID: 162058675
• PubChem CID: 2747169

CALCULATED PROPERTIES

• Acid pKa: 3.1752083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6049406
• LogD (pH = 7.4): -1.752079
• Log P: 1.69806
• Molar Refractivity: 60.8009 cm^3
• Polarizability: 18.556993 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.908

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%