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

• ChemBase ID: 283460
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: n1(ncc(c1)C=O)CC(C)C
• Canonical SMILES: O=Cc1cnn(c1)CC(C)C
• InChI: InChI=1S/C8H12N2O/c1-7(2)4-10-5-8(6-11)3-9-10/h3,5-7H,4H2,1-2H3
• InChIKey: HOPKSBAEUKMTHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(2-methylpropyl)pyrazole-4-carbaldehyde
• Synonyms: 1-(2-methylpropyl)-1H-pyrazole-4-carbaldehyde; 1-Isobutyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 1006333-32-9
• MDL Number: MFCD08559037
• PubChem SID: 180668991
• PubChem CID: 19576747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3578908
• LogD (pH = 7.4): 1.3579111
• Log P: 1.3579113
• Molar Refractivity: 55.2896 cm^3
• Polarizability: 16.32538 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.454

Product Information

• Purity: 95%; 95+%