1-(3,5-dichlorophenyl)-5-propyl-1H-pyrazole-4-carbonyl chloride

• ChemBase ID: 86406
• Molecular Formular: C13H11Cl3N2O
• Molecular Mass: 317.59824
• Monoisotopic Mass: 315.99369602
• SMILES: n1(c2cc(cc(c2)Cl)Cl)c(c(C(=O)Cl)cn1)CCC
• Canonical SMILES: CCCc1c(cnn1c1cc(Cl)cc(c1)Cl)C(=O)Cl
• InChI: InChI=1S/C13H11Cl3N2O/c1-2-3-12-11(13(16)19)7-17-18(12)10-5-8(14)4-9(15)6-10/h4-7H,2-3H2,1H3
• InChIKey: TZOYLCXIRKLUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichlorophenyl)-5-propyl-1H-pyrazole-4-carbonyl chloride
• IUPAC Traditional name: 1-(3,5-dichlorophenyl)-5-propylpyrazole-4-carbonyl chloride
• Synonyms: 1-(3,5-dichlorophenyl)-5-propyl-1H-pyrazole-4-carbonyl chloride

Database IDs

• CAS Number: 306936-64-1
• MDL Number: MFCD02677711
• PubChem SID: 162073522
• PubChem CID: 2798792

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6247034
• LogD (pH = 7.4): 4.624718
• Log P: 4.6247187
• Molar Refractivity: 79.4187 cm^3
• Polarizability: 30.406765 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true