1-(4-chlorophenyl)-5-propyl-1H-pyrazole-4-carbonyl chloride

• ChemBase ID: 81655
• Molecular Formular: C13H12Cl2N2O
• Molecular Mass: 283.15318
• Monoisotopic Mass: 282.03266837
• SMILES: n1(c2ccc(cc2)Cl)c(c(cn1)C(=O)Cl)CCC
• Canonical SMILES: CCCc1c(cnn1c1ccc(cc1)Cl)C(=O)Cl
• InChI: InChI=1S/C13H12Cl2N2O/c1-2-3-12-11(13(15)18)8-16-17(12)10-6-4-9(14)5-7-10/h4-8H,2-3H2,1H3
• InChIKey: YLYXUXZCBMWGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-5-propyl-1H-pyrazole-4-carbonyl chloride
• IUPAC Traditional name: 1-(4-chlorophenyl)-5-propylpyrazole-4-carbonyl chloride
• Synonyms: 1-(4-chlorophenyl)-5-propyl-1H-pyrazole-4-carbonyl chloride

Database IDs

• CAS Number: 175137-18-5
• MDL Number: MFCD00173855
• PubChem SID: 162068774
• PubChem CID: 2777585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.020659
• LogD (pH = 7.4): 4.0206738
• Log P: 4.0206738
• Molar Refractivity: 74.6139 cm^3
• Polarizability: 28.475391 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true