1-benzyl-5-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 17575
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: n1(Cc2ccccc2)c(c(cn1)C=O)C
• Canonical SMILES: O=Cc1cnn(c1C)Cc1ccccc1
• InChI: InChI=1S/C12H12N2O/c1-10-12(9-15)7-13-14(10)8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3
• InChIKey: RXFUVCOXOVBENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-benzyl-5-methylpyrazole-4-carbaldehyde
• Synonyms: 1-Benzyl-5-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD07186324
• PubChem SID: 160980882
• PubChem CID: 3151097

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.03758
• LogD (pH = 7.4): 2.0376418
• Log P: 2.0376427
• Molar Refractivity: 71.3077 cm^3
• Polarizability: 22.151972 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false