1-methyl-5-phenyl-1H-pyrazole-3-carbaldehyde

• ChemBase ID: 92503
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1c(cc(n1C)c1ccccc1)C=O
• Canonical SMILES: O=Cc1cc(n(n1)C)c1ccccc1
• InChI: InChI=1S/C11H10N2O/c1-13-11(7-10(8-14)12-13)9-5-3-2-4-6-9/h2-8H,1H3
• InChIKey: AGEKFZHCMVDIFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-phenyl-1H-pyrazole-3-carbaldehyde
• IUPAC Traditional name: 1-methyl-5-phenylpyrazole-3-carbaldehyde
• Synonyms: 1-methyl-5-phenyl-1H-pyrazole-3-carbaldehyde; 3-Formyl-1-methyl-5-phenyl-1H-pyrazole; (3-Formyl-1-methyl-1H-pyrazol-5-yl)benzene; 1-Methyl-5-phenyl-1H-pyrazole-3-carboxaldehyde 97+%

Database IDs

• CAS Number: 124344-94-1
• MDL Number: MFCD08271935
• PubChem SID: 162079201
• PubChem CID: 14354446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.355376
• LogD (pH = 7.4): 2.3553777
• Log P: 2.355378
• Molar Refractivity: 66.1739 cm^3
• Polarizability: 21.766436 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-108°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%