4-chloro-1-methyl-N-[(3R)-pyrrolidin-3-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 739434
• Molecular Formular: C10H12ClF3N4O
• Molecular Mass: 296.6766896
• Monoisotopic Mass: 296.06517336
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N[C@@H]1CCNC1
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)N[C@H]1CNCC1
• InChI: InChI=1S/C10H12ClF3N4O/c1-18-7(6(11)8(17-18)10(12,13)14)9(19)16-5-2-3-15-4-5/h5,15H,2-4H2,1H3,(H,16,19)/t5-/m1/s1
• InChIKey: ZERQEPUJZLWWCY-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-N-[(3R)-pyrrolidin-3-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 4-chloro-2-methyl-N-[(3R)-pyrrolidin-3-yl]-5-(trifluoromethyl)pyrazole-3-carboxamide
• Synonyms: 4-chloro-1-methyl-N-[(3R)-pyrrolidin-3-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.125015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3858776
• LogD (pH = 7.4): -1.9644948
• Log P: 0.8469653
• Molar Refractivity: 74.5115 cm^3
• Polarizability: 23.315447 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.54
• LOG S: -1.82
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3