3-methyl-2-(1H-pyrazol-1-yl)benzaldehyde

• ChemBase ID: 50215
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(nccc1)c1c(C=O)cccc1C
• Canonical SMILES: O=Cc1cccc(c1n1cccn1)C
• InChI: InChI=1S/C11H10N2O/c1-9-4-2-5-10(8-14)11(9)13-7-3-6-12-13/h2-8H,1H3
• InChIKey: BZFMKGAOKKFDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(1H-pyrazol-1-yl)benzaldehyde
• IUPAC Traditional name: 3-methyl-2-(pyrazol-1-yl)benzaldehyde
• Synonyms: 3-Methyl-2-(1H-pyrazol-1-yl)benzaldehyde

Database IDs

• MDL Number: MFCD09054723
• PubChem SID: 162054978
• PubChem CID: 53409760

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2849321
• LogD (pH = 7.4): 2.2849874
• Log P: 2.2849882
• Molar Refractivity: 56.0449 cm^3
• Polarizability: 21.073408 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false