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

• ChemBase ID: 101157
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: c1(c(n(nc1)C)c1ccccc1)C=O
• Canonical SMILES: O=Cc1cnn(c1c1ccccc1)C
• InChI: InChI=1S/C11H10N2O/c1-13-11(10(8-14)7-12-13)9-5-3-2-4-6-9/h2-8H,1H3
• InChIKey: DLMVCAXLQMJYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-methyl-5-phenylpyrazole-4-carbaldehyde
• Synonyms: 1-methyl-5-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 154927-01-2
• MDL Number: MFCD04115389
• PubChem SID: 162087619
• PubChem CID: 2795475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6808097
• LogD (pH = 7.4): 1.6808344
• Log P: 1.6808347
• Molar Refractivity: 66.5591 cm^3
• Polarizability: 21.765541 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%