5-chloro-1-(2,4-dimethylphenyl)-3-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 234264
• Molecular Formular: C13H13ClN2O
• Molecular Mass: 248.70812
• Monoisotopic Mass: 248.07164073
• SMILES: n1(c(c(c(n1)C)C=O)Cl)c1c(cc(cc1)C)C
• Canonical SMILES: O=Cc1c(C)nn(c1Cl)c1ccc(cc1C)C
• InChI: InChI=1S/C13H13ClN2O/c1-8-4-5-12(9(2)6-8)16-13(14)11(7-17)10(3)15-16/h4-7H,1-3H3
• InChIKey: DTACOYOFOMYWMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-(2,4-dimethylphenyl)-3-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-1-(2,4-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde
• Synonyms: 5-chloro-1-(2,4-dimethylphenyl)-3-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD05263556
• PubChem SID: 164290174
• PubChem CID: 2119225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2487974
• LogD (pH = 7.4): 3.2488344
• Log P: 3.2488348
• Molar Refractivity: 70.4835 cm^3
• Polarizability: 26.510035 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.2

Product Information

• Purity: 95%