4-chloro-5-methyl-3-(undecafluoropentyl)-1H-pyrazole

• ChemBase ID: 100885
• Molecular Formular: C9H4ClF11N2
• Molecular Mass: 384.5768952
• Monoisotopic Mass: 383.98873624
• SMILES: [nH]1c(c(Cl)c(n1)C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(F)F)C
• Canonical SMILES: Cc1[nH]nc(c1Cl)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H4ClF11N2/c1-2-3(10)4(23-22-2)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)21/h1H3,(H,22,23)
• InChIKey: CNXPUJNLJOFGNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methyl-3-(undecafluoropentyl)-1H-pyrazole
• IUPAC Traditional name: 4-chloro-3-methyl-5-(undecafluoropentyl)-2H-pyrazole
• Synonyms: 4-Chloro-5-methyl-3-(perfluoropentyl)pyrazole

Database IDs

• MDL Number: MFCD00155730
• PubChem SID: 162087823
• PubChem CID: 2736640

CALCULATED PROPERTIES

• Acid pKa: 13.2175665
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.1473036
• LogD (pH = 7.4): 5.147305
• Log P: 5.1473055
• Molar Refractivity: 53.9736 cm^3
• Polarizability: 19.734636 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant