1-(propan-2-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 31559
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1c(ccn1C(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccn(n1)C(C)C
• InChI: InChI=1S/C7H10N2O2/c1-5(2)9-4-3-6(8-9)7(10)11/h3-5H,1-2H3,(H,10,11)
• InChIKey: NZOZNIDXTXBUDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 942631-65-4
• MDL Number: MFCD06805218
• PubChem SID: 160994866
• PubChem CID: 19619885

CALCULATED PROPERTIES

• Acid pKa: 3.1715877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0869172
• LogD (pH = 7.4): -2.2325456
• Log P: 1.2179221
• Molar Refractivity: 51.013 cm^3
• Polarizability: 14.97648 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.099

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%