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

• ChemBase ID: 36994
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: [nH]1cc(c(n1)c1cccc(c1)C)C=O
• Canonical SMILES: O=Cc1c[nH]nc1c1cccc(c1)C
• InChI: InChI=1S/C11H10N2O/c1-8-3-2-4-9(5-8)11-10(7-14)6-12-13-11/h2-7H,1H3,(H,12,13)
• InChIKey: DMYBJXNQJAEREE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde; 5-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde; 3-(3-methylphenyl)-2H-pyrazole-4-carbaldehyde
• Synonyms: 3-(3-Methylphenyl)-1H-pyrazole-4-carbaldehyde; 5-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD06662329; MFCD05181511
• PubChem SID: 161000301
• PubChem CID: 9430043

CALCULATED PROPERTIES

• Acid pKa: 9.221676
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0704665
• LogD (pH = 7.4): 2.0642405
• Log P: 2.07058
• Molar Refractivity: 56.3843 cm^3
• Polarizability: 21.768578 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 3.029

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%