1-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 306748
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(ncc(c1)C=O)c1cc(ccc1)C
• Canonical SMILES: O=Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C11H10N2O/c1-9-3-2-4-11(5-9)13-7-10(8-14)6-12-13/h2-8H,1H3
• InChIKey: APJRHXYZSZISMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(3-methylphenyl)pyrazole-4-carbaldehyde
• Synonyms: 1-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 400876-64-4
• MDL Number: MFCD03780742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2849793
• LogD (pH = 7.4): 2.284988
• Log P: 2.2849882
• Molar Refractivity: 56.0449 cm^3
• Polarizability: 21.074215 Å^3
• Polar Surface Area: 34.89 Å^2