3-(2-methylpropyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 802190
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: [nH]1nc(c(c1)C=O)CC(C)C
• Canonical SMILES: O=Cc1c[nH]nc1CC(C)C
• InChI: InChI=1S/C8H12N2O/c1-6(2)3-8-7(5-11)4-9-10-8/h4-6H,3H2,1-2H3,(H,9,10)
• InChIKey: GJFSSERRFAEHPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(2-methylpropyl)-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-(2-METHYLPROPYL)-1H-PYRAZOLE-4-CARBOXALDEHYDE

Database IDs

• CAS Number: 199682-75-2

CALCULATED PROPERTIES

• Acid pKa: 11.370459
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5532068
• LogD (pH = 7.4): 1.553377
• Log P: 1.5534259
• Molar Refractivity: 44.6974 cm^3
• Polarizability: 16.32583 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%