1-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 231800
• Molecular Formular: C13H13ClN2O
• Molecular Mass: 248.70812
• Monoisotopic Mass: 248.07164073
• SMILES: n1(nc(c(c1C)C=O)C)Cc1c(Cl)cccc1
• Canonical SMILES: O=Cc1c(C)nn(c1C)Cc1ccccc1Cl
• InChI: InChI=1S/C13H13ClN2O/c1-9-12(8-17)10(2)16(15-9)7-11-5-3-4-6-13(11)14/h3-6,8H,7H2,1-2H3
• InChIKey: HXPWNTAFZNNLJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
• Synonyms: 1-(2-Chloro-benzyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD03988547
• PubChem SID: 164287710
• PubChem CID: 2434839

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7724452
• LogD (pH = 7.4): 2.7730498
• Log P: 2.7730575
• Molar Refractivity: 80.704 cm^3
• Polarizability: 25.789244 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.272

Product Information

• Purity: 95%