1-(propan-2-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 16125
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1(n(ncc1)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccnn1C(C)C
• InChI: InChI=1S/C7H10N2O2/c1-5(2)9-6(7(10)11)3-4-8-9/h3-5H,1-2H3,(H,10,11)
• InChIKey: ZIHRJZBCLMMKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-isopropylpyrazole-3-carboxylic acid
• Synonyms: 1-isopropyl-1H-pyrazole-5-carboxylic acid; 1-(propan-2-yl)-1H-pyrazole-5-carboxylic acid; 2-Isopropyl-2H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 920006-32-2
• MDL Number: MFCD03130043
• PubChem SID: 160979432
• PubChem CID: 3150947

CALCULATED PROPERTIES

• Acid pKa: 3.2813196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4533889
• LogD (pH = 7.4): -2.6789644
• Log P: 0.7520729
• Molar Refractivity: 51.2625 cm^3
• Polarizability: 14.973148 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.099

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%