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

• ChemBase ID: 92504
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1c(c2ccccc2)cc(n1C)C=O
• Canonical SMILES: O=Cc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C11H10N2O/c1-13-10(8-14)7-11(12-13)9-5-3-2-4-6-9/h2-8H,1H3
• InChIKey: XFGHBJQGDDYIKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-phenyl-1H-pyrazole-5-carbaldehyde
• IUPAC Traditional name: 2-methyl-5-phenylpyrazole-3-carbaldehyde
• Synonyms: 1-methyl-3-phenyl-1H-pyrazole-5-carbaldehyde; 5-Formyl-1-methyl-3-phenyl-1H-pyrazole; 1-Methyl-3-phenyl-1H-pyrazole-5-carboxaldehyde 97%

Database IDs

• CAS Number: 864068-96-2
• MDL Number: MFCD08271941
• PubChem SID: 162079202
• PubChem CID: 7537629

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0666707
• LogD (pH = 7.4): 2.066685
• Log P: 2.066685
• Molar Refractivity: 66.1871 cm^3
• Polarizability: 21.77094 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-96.5°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%; 97%