4-(3,5-dimethyl-1H-pyrazol-1-yl)benzaldehyde

• ChemBase ID: 15677
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1(C=O)ccc(cc1)n1nc(cc1C)C
• Canonical SMILES: O=Cc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C12H12N2O/c1-9-7-10(2)14(13-9)12-5-3-11(8-15)4-6-12/h3-8H,1-2H3
• InChIKey: XSNMWJQOHKWNKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzaldehyde
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)benzaldehyde
• Synonyms: 4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzaldehyde; 4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzaldehyde 97%

Database IDs

• CAS Number: 934570-54-4
• MDL Number: MFCD06800625
• PubChem SID: 160978984
• PubChem CID: 16640533

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1011837
• LogD (pH = 7.4): 2.1024816
• Log P: 2.102498
• Molar Refractivity: 60.7449 cm^3
• Polarizability: 22.830809 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80.5°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%