1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 259406
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: c1(c(nn(c1)C)C(C)C)C=O
• Canonical SMILES: O=Cc1cn(nc1C(C)C)C
• InChI: InChI=1S/C8H12N2O/c1-6(2)8-7(5-11)4-10(3)9-8/h4-6H,1-3H3
• InChIKey: KQWIBEKKNWQHJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-isopropyl-1-methylpyrazole-4-carbaldehyde
• Synonyms: 1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD11103096
• PubChem SID: 164315316
• PubChem CID: 39869082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4883633
• LogD (pH = 7.4): 1.4884988
• Log P: 1.4885005
• Molar Refractivity: 55.3383 cm^3
• Polarizability: 16.246311 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.45

Product Information

• Purity: 95%