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

• ChemBase ID: 86550
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1(c(cc(n1)C)C(=O)O)C(C)(C)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)O)C(C)(C)C
• InChI: InChI=1S/C9H14N2O2/c1-6-5-7(8(12)13)11(10-6)9(2,3)4/h5H,1-4H3,(H,12,13)
• InChIKey: JZPMLZWJUMATOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-tert-butyl-5-methylpyrazole-3-carboxylic acid
• Synonyms: 1-tert-butyl-3-methyl-1H-pyrazole-5-carboxylic acid; 1-(tert-butyl)-3-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 175277-09-5
• MDL Number: MFCD00084917
• PubChem SID: 162073666
• PubChem CID: 2744573

CALCULATED PROPERTIES

• Acid pKa: 3.3099606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0449134
• LogD (pH = 7.4): -2.2677188
• Log P: 1.0046732
• Molar Refractivity: 60.4922 cm^3
• Polarizability: 18.552313 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-153°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%