1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 17121
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(cc(nn1C)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)O)C
• InChI: InChI=1S/C9H14N2O2/c1-6(2)4-7-5-8(9(12)13)11(3)10-7/h5-6H,4H2,1-3H3,(H,12,13)
• InChIKey: FNZPEHCXMGHUNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid
• Synonyms: 3-isobutyl-1-methyl-1H-pyrazole-5-carboxylic acid; 3-Isobutyl-1-methyl-1H-pyrazole-5-carboxylic acid; 5-Isobutyl-2-methyl-2H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 769132-77-6
• MDL Number: MFCD05670720
• PubChem SID: 160980428
• PubChem CID: 3159609

CALCULATED PROPERTIES

• Acid pKa: 3.3112562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.66048414
• LogD (pH = 7.4): -1.8882196
• Log P: 1.3994837
• Molar Refractivity: 60.4631 cm^3
• Polarizability: 18.552347 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.092

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C9H14N2O2

DETAILS

Sigma Aldrich - CBR00448

Other Notes
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Legal Information
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