1-(2-chlorophenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 37537
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: n1(ncc(C=O)c1)c1c(cccc1)Cl
• Canonical SMILES: O=Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C10H7ClN2O/c11-9-3-1-2-4-10(9)13-6-8(7-14)5-12-13/h1-7H
• InChIKey: IBBOEWGKMLRFFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(2-chlorophenyl)pyrazole-4-carbaldehyde
• Synonyms: 1-(2-Chlorophenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 400877-15-8
• MDL Number: MFCD09054742
• PubChem SID: 161000844
• PubChem CID: 17604154

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.375603
• LogD (pH = 7.4): 2.3756113
• Log P: 2.3756113
• Molar Refractivity: 55.8085 cm^3
• Polarizability: 21.185476 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false