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

• ChemBase ID: 11469
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1(cn(nc1)C(C)C)C(=O)O
• Canonical SMILES: CC(n1ncc(c1)C(=O)O)C
• InChI: InChI=1S/C7H10N2O2/c1-5(2)9-4-6(3-8-9)7(10)11/h3-5H,1-2H3,(H,10,11)
• InChIKey: VGEBYDKBJHWBGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 436096-96-7; 436096-96-7
• MDL Number: MFCD03701700
• PubChem SID: 160974776
• PubChem CID: 784155

CALCULATED PROPERTIES

• Acid pKa: 3.4264283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2357217
• LogD (pH = 7.4): -2.565513
• Log P: 0.8320718
• Molar Refractivity: 51.385 cm^3
• Polarizability: 14.971079 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.099

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C7H10N2O2

DETAILS

Sigma Aldrich - CBR00220

Other Notes
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Legal Information
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