4-(1-methyl-1H-pyrazol-3-yl)benzaldehyde

• ChemBase ID: 75945
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(ccc(n1)c1ccc(cc1)C=O)C
• Canonical SMILES: O=Cc1ccc(cc1)c1ccn(n1)C
• InChI: InChI=1S/C11H10N2O/c1-13-7-6-11(12-13)10-4-2-9(8-14)3-5-10/h2-8H,1H3
• InChIKey: QWKUTEQPAJGRLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-pyrazol-3-yl)benzaldehyde
• IUPAC Traditional name: 4-(1-methylpyrazol-3-yl)benzaldehyde
• Synonyms: 4-(1-methyl-1H-pyrazol-3-yl)benzaldehyde; 3-(4-Formylphenyl)-1-methyl-1H-pyrazole; 4-(1-Methyl-1H-pyrazol-3-yl)benzaldehyde 97%

Database IDs

• CAS Number: 179055-27-7
• MDL Number: MFCD08669906
• PubChem SID: 162040863
• PubChem CID: 10535545

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1465728
• LogD (pH = 7.4): 2.1466825
• Log P: 2.146684
• Molar Refractivity: 66.3096 cm^3
• Polarizability: 21.76265 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97.5-99°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%