N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;ethyl 4-(trifluoromethyl)-1H-pyrazole-5-carboxylate

C57H47Cl4F9N12O5 — CID 160669729

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;ethyl 4-(trifluoromethyl)-1H-pyrazole-5-carboxylate

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;ethyl 4-(trifluoromethyl)-1H-pyrazole-5-carboxylate (PubChem CID 160669729) has the molecular formula C57H47Cl4F9N12O5 and a molecular weight of 1292.88 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;ethyl 4-(trifluoromethyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;ethyl 4-(trifluoromethyl)-1H-pyrazole-5-carboxylate
• PubChem CID: 160669729
• Molecular Formula: C57H47Cl4F9N12O5
• Molecular Weight: 1292.88 g/mol
• Exact Mass: 1290.24
• IUPAC Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;ethyl 4-(trifluoromethyl)-1H-pyrazole-5-carboxylate
• SMILES: CCOC(=O)c1[nH]ncc1C(F)(F)F.CCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(F)(F)F.Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(F)(F)F.ClCc1ccc2ncc(Cl)cc2c1
• InChI: InChI=1S/C23H20ClF3N6O.C17H13ClF3N3O2.C10H7Cl2N.C7H7F3N2O2/c1-12-5-20(28)31-13(2)17(12)9-30-22(34)21-18(23(25,26)27)11-33(32-21)10-14-3-4-19-15(6-14)7-16(24)8-29-19;1-2-26-16(25)15-13(17(19,20)21)9-24(23-15)8-10-3-4-14-11(5-10)6-12(18)7-22-14;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-2-14-6(13)5-4(3-11-12-5)7(8,9)10/h3-8,11H,9-10H2,1-2H3,(H2,28,31)(H,30,34);3-7,9H,2,8H2,1H3;1-4,6H,5H2;3H,2H2,1H3,(H,11,12)
• InChIKey: RMTQLZIZMXQHQW-UHFFFAOYSA-N
• XLogP: 14.24
• TPSA: 223.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.88
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;ethyl 4-(trifluoromethyl)-1H-pyrazole-5-carboxylate?

The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;ethyl 4-(trifluoromethyl)-1H-pyrazole-5-carboxylate (CID 160669729) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;ethyl 4-(trifluoromethyl)-1H-pyrazole-5-carboxylate.

What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;ethyl 4-(trifluoromethyl)-1H-pyrazole-5-carboxylate?

The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;ethyl 4-(trifluoromethyl)-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1C(F)(F)F.CCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(F)(F)F.Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(F)(F)F.ClCc1ccc2ncc(Cl)cc2c1.

What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;ethyl 4-(trifluoromethyl)-1H-pyrazole-5-carboxylate?

The InChIKey is RMTQLZIZMXQHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O.C17H13ClF3N3O2.C10H7Cl2N.C7H7F3N2O2/c1-12-5-20(28)31-13(2)17(12)9-30-22(34)21-18(23(25,26)27)11-33(32-21)10-14-3-4-19-15(6-14)7-16(24)8-29-19;1-2-26-16(25)15-13(17(19,20)21)9-24(23-15)8-10-3-4-14-11(5-10)6-12(18)7-22-14;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-2-14-6(13)5-4(3-11-12-5)7(8,9)10/h3-8,11H,9-10H2,1-2H3,(H2,28,31)(H,30,34);3-7,9H,2,8H2,1H3;1-4,6H,5H2;3H,2H2,1H3,(H,11,12).

What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;ethyl 4-(trifluoromethyl)-1H-pyrazole-5-carboxylate?

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;ethyl 4-(trifluoromethyl)-1H-pyrazole-5-carboxylate has a molecular weight of 1292.88 g/mol, XLogP of 14.24, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;ethyl 4-(trifluoromethyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 160669729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).