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

• ChemBase ID: 17160
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1(n2c(cc(n2)C)C)cc(ccc1)C=O
• Canonical SMILES: O=Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C12H12N2O/c1-9-6-10(2)14(13-9)12-5-3-4-11(7-12)8-15/h3-8H,1-2H3
• InChIKey: UAFUKSXYBLMCCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 956352-08-2
• MDL Number: MFCD06800624
• PubChem SID: 160980467
• PubChem CID: 3159634

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1011844
• LogD (pH = 7.4): 2.1024816
• Log P: 2.102498
• Molar Refractivity: 60.7449 cm^3
• Polarizability: 22.830664 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