5-(2-methylpropyl)-1H-pyrazole-3-carbaldehyde

• ChemBase ID: 306663
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: n1[nH]c(cc1C=O)CC(C)C
• Canonical SMILES: O=Cc1cc([nH]n1)CC(C)C
• InChI: InChI=1S/C8H12N2O/c1-6(2)3-7-4-8(5-11)10-9-7/h4-6H,3H2,1-2H3,(H,9,10)
• InChIKey: DCIFDEWXDNLKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)-1H-pyrazole-3-carbaldehyde
• IUPAC Traditional name: 5-(2-methylpropyl)-1H-pyrazole-3-carbaldehyde
• Synonyms: 5-isobutyl-1H-pyrazole-3-carbaldehyde

Database IDs

• CAS Number: 1025032-18-1
• MDL Number: MFCD09864235

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1181352
• LogD (pH = 7.4): 2.11779
• Log P: 2.1181467
• Molar Refractivity: 44.7675 cm^3
• Polarizability: 16.330889 Å^3
• Polar Surface Area: 45.75 Å^2