1-benzyl-5-chloro-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 243337
• Molecular Formular: C14H15ClN2O
• Molecular Mass: 262.7347
• Monoisotopic Mass: 262.08729079
• SMILES: c1(c(n(nc1C(C)C)Cc1ccccc1)Cl)C=O
• Canonical SMILES: O=Cc1c(Cl)n(nc1C(C)C)Cc1ccccc1
• InChI: InChI=1S/C14H15ClN2O/c1-10(2)13-12(9-18)14(15)17(16-13)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
• InChIKey: IAILTMQZTBPZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-chloro-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-benzyl-5-chloro-3-isopropylpyrazole-4-carbaldehyde
• Synonyms: 1-benzyl-5-chloro-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD11540929
• PubChem SID: 164299247
• PubChem CID: 15933837

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.53198
• LogD (pH = 7.4): 3.5320284
• Log P: 3.532029
• Molar Refractivity: 84.7568 cm^3
• Polarizability: 27.75247 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.883

Product Information

• Purity: 95%