5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 233253
• Molecular Formular: C13H13ClN2O
• Molecular Mass: 248.70812
• Monoisotopic Mass: 248.07164073
• SMILES: n1(c(c(c(n1)C)C=O)Cl)Cc1ccc(cc1)C
• Canonical SMILES: O=Cc1c(C)nn(c1Cl)Cc1ccc(cc1)C
• InChI: InChI=1S/C13H13ClN2O/c1-9-3-5-11(6-4-9)7-16-13(14)12(8-17)10(2)15-16/h3-6,8H,7H2,1-2H3
• InChIKey: FSGGXKDCIYEBKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde
• Synonyms: 5-chloro-3-methyl-1-(4-methylbenzyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD06335051
• PubChem SID: 164289163
• PubChem CID: 2113977

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8018491
• LogD (pH = 7.4): 2.8019273
• Log P: 2.8019283
• Molar Refractivity: 80.5966 cm^3
• Polarizability: 25.83852 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.53

Product Information

• Purity: 95%