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

• ChemBase ID: 255424
• Molecular Formular: C13H13ClN2O
• Molecular Mass: 248.70812
• Monoisotopic Mass: 248.07164073
• SMILES: c1(c(n(nc1C(C)C)c1ccccc1)Cl)C=O
• Canonical SMILES: O=Cc1c(Cl)n(nc1C(C)C)c1ccccc1
• InChI: InChI=1S/C13H13ClN2O/c1-9(2)12-11(8-17)13(14)16(15-12)10-6-4-3-5-7-10/h3-9H,1-2H3
• InChIKey: OSPKUZNNNGNAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00186376
• PubChem SID: 164311334
• PubChem CID: 15145035

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4654908
• LogD (pH = 7.4): 3.465514
• Log P: 3.4655142
• Molar Refractivity: 69.6025 cm^3
• Polarizability: 26.66547 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 4.13

Product Information

• Purity: 95%