1-methyl-3-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 33177
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: c1(c(nn(c1)C)c1ccccc1)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C11H10N2O/c1-13-7-10(8-14)11(12-13)9-5-3-2-4-6-9/h2-8H,1H3
• InChIKey: WJSFPCDQTDLOPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-methyl-3-phenylpyrazole-4-carbaldehyde
• Synonyms: 1-Methyl-3-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 304477-40-5
• MDL Number: MFCD04972643
• PubChem SID: 160996484
• PubChem CID: 603947

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1466548
• LogD (pH = 7.4): 2.1466835
• Log P: 2.146684
• Molar Refractivity: 66.3096 cm^3
• Polarizability: 21.7704 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.095

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%