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

• ChemBase ID: 244869
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: c1(cn(nc1)C)c1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)c1cnn(c1)C
• InChI: InChI=1S/C11H10N2O/c1-13-7-11(6-12-13)10-4-2-3-9(5-10)8-14/h2-8H,1H3
• InChIKey: JMMVYZMDDGBVAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-4-yl)benzaldehyde
• IUPAC Traditional name: 3-(1-methylpyrazol-4-yl)benzaldehyde
• Synonyms: 3-(1-methyl-1H-pyrazol-4-yl)benzaldehyde

Database IDs

• MDL Number: MFCD08669917
• PubChem SID: 164300779
• PubChem CID: 10655146

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7607735
• LogD (pH = 7.4): 1.7608328
• Log P: 1.7608336
• Molar Refractivity: 66.6816 cm^3
• Polarizability: 21.762577 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.575

Product Information

• Purity: 95%