5-chloro-1,3-diphenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 82042
• Molecular Formular: C16H11ClN2O
• Molecular Mass: 282.72434
• Monoisotopic Mass: 282.05599066
• SMILES: n1(c2ccccc2)c(c(c(n1)c1ccccc1)C=O)Cl
• Canonical SMILES: O=Cc1c(nn(c1Cl)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H11ClN2O/c17-16-14(11-20)15(12-7-3-1-4-8-12)18-19(16)13-9-5-2-6-10-13/h1-11H
• InChIKey: BORJDGPYDJKXPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-diphenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-1,3-diphenylpyrazole-4-carbaldehyde
• Synonyms: 5-chloro-1,3-diphenyl-1H-pyrazole-4-carboxaldehyde; 5-chloro-1,3-diphenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 5499-67-2
• MDL Number: MFCD00830559
• PubChem SID: 162069161
• PubChem CID: 736659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1236925
• LogD (pH = 7.4): 4.1236978
• Log P: 4.1236978
• Molar Refractivity: 80.5738 cm^3
• Polarizability: 32.204224 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%