4-chloro-N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,1-dimethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 670641
• Molecular Formular: C14H15ClF3N5O
• Molecular Mass: 361.7500096
• Monoisotopic Mass: 361.09172247
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N(Cc1c2c(n[nH]1)CCC2)C
• Canonical SMILES: CN(C(=O)c1n(C)nc(c1Cl)C(F)(F)F)Cc1[nH]nc2c1CCC2
• InChI: InChI=1S/C14H15ClF3N5O/c1-22(6-9-7-4-3-5-8(7)19-20-9)13(24)11-10(15)12(14(16,17)18)21-23(11)2/h3-6H2,1-2H3,(H,19,20)
• InChIKey: LZRFLXXMLAJWEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,1-dimethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 4-chloro-N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,2-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• Synonyms: 4-chloro-N,1-dimethyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.661682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3163238
• LogD (pH = 7.4): 2.317093
• Log P: 2.3171027
• Molar Refractivity: 94.7521 cm^3
• Polarizability: 29.816406 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -3.08
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3