1-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 233677
• Molecular Formular: C13H12Cl2N2O
• Molecular Mass: 283.15318
• Monoisotopic Mass: 282.03266837
• SMILES: n1(nc(c(c1C)C=O)C)Cc1c(Cl)cccc1Cl
• Canonical SMILES: O=Cc1c(C)nn(c1C)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H12Cl2N2O/c1-8-11(7-18)9(2)17(16-8)6-10-12(14)4-3-5-13(10)15/h3-5,7H,6H2,1-2H3
• InChIKey: LIBKRSHIRUXDNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
• Synonyms: 1-(2,6-dichlorobenzyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD05263184
• PubChem SID: 164289587
• PubChem CID: 2113353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3764906
• LogD (pH = 7.4): 3.3770945
• Log P: 3.3771021
• Molar Refractivity: 85.5088 cm^3
• Polarizability: 27.701538 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.985

Product Information

• Purity: 95%