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

• ChemBase ID: 30605
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(ncc(c1)C=O)c1ccc(cc1)C
• Canonical SMILES: O=Cc1cnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C11H10N2O/c1-9-2-4-11(5-3-9)13-7-10(8-14)6-12-13/h2-8H,1H3
• InChIKey: LFWZUGUMUQRWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(4-methylphenyl)pyrazole-4-carbaldehyde
• Synonyms: 1-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde; 1-p-Tolyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 337957-59-2
• MDL Number: MFCD03426978
• PubChem SID: 160993912
• PubChem CID: 820137

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: 21.072598 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