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

• ChemBase ID: 75881
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: O=Cc1cc(ccc1)c1nn(cc1)C
• Canonical SMILES: O=Cc1cccc(c1)c1ccn(n1)C
• InChI: InChI=1S/C11H10N2O/c1-13-6-5-11(12-13)10-4-2-3-9(7-10)8-14/h2-8H,1H3
• InChIKey: SSAPUQDWKCUIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-3-yl)benzaldehyde
• IUPAC Traditional name: 3-(1-methylpyrazol-3-yl)benzaldehyde
• Synonyms: 3-(1-methyl-1H-pyrazol-3-yl)benzaldehyde; 3-(3-Formylphenyl)-1-methyl-1H-pyrazole; 3-(1-Methyl-1H-pyrazol-3-yl)benzaldehyde 90%

Database IDs

• CAS Number: 179056-79-2
• MDL Number: MFCD08669912
• PubChem SID: 162040799
• PubChem CID: 10511755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1465647
• LogD (pH = 7.4): 2.1466825
• Log P: 2.146684
• Molar Refractivity: 66.3096 cm^3
• Polarizability: 21.761656 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 90%