1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[(1S,8R)-11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]pyrazole-4-carboxamide

C53H53Cl3F5N9O4 — CID 91810352

About 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[(1S,8R)-11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]pyrazole-4-carboxamide

1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[(1S,8R)-11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]pyrazole-4-carboxamide (PubChem CID 91810352) has the molecular formula C53H53Cl3F5N9O4 and a molecular weight of 1081.41 g/mol. Its IUPAC name is 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[(1S,8R)-11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[(1S,8R)-11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]pyrazole-4-carboxamide
• PubChem CID: 91810352
• Molecular Formula: C53H53Cl3F5N9O4
• Molecular Weight: 1081.41 g/mol
• Exact Mass: 1079.32
• IUPAC Name: 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[(1S,8R)-11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]pyrazole-4-carboxamide
• SMILES: CC(C)C1[C@@H]2CC[C@H]1c1cccc(NC(=O)c3cn(C)nc3C(F)F)c12.COC(c1ccc(Cl)cc1Cl)C(C)NC(=O)c1cn(C)nc1C(F)F.Fc1ccc(C2(Cn3cncn3)OC2c2ccccc2Cl)cc1
• InChI: InChI=1S/C20H23F2N3O.C17H13ClFN3O.C16H17Cl2F2N3O2/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22;18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12;1-8(14(25-3)10-5-4-9(17)6-12(10)18)21-16(24)11-7-23(2)22-13(11)15(19)20/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26);1-8,10-11,16H,9H2;4-8,14-15H,1-3H3,(H,21,24)/t12-,13-,16?;;/m0../s1
• InChIKey: ZXCZUXXKUSFFSL-TVXGOSCFSA-N
• XLogP: 12.76
• TPSA: 146.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.41
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[(1S,8R)-11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]pyrazole-4-carboxamide?

The IUPAC name of 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[(1S,8R)-11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]pyrazole-4-carboxamide (CID 91810352) is 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[(1S,8R)-11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[(1S,8R)-11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[(1S,8R)-11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]pyrazole-4-carboxamide is CC(C)C1[C@@H]2CC[C@H]1c1cccc(NC(=O)c3cn(C)nc3C(F)F)c12.COC(c1ccc(Cl)cc1Cl)C(C)NC(=O)c1cn(C)nc1C(F)F.Fc1ccc(C2(Cn3cncn3)OC2c2ccccc2Cl)cc1.

What is the InChIKey of 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[(1S,8R)-11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]pyrazole-4-carboxamide?

The InChIKey is ZXCZUXXKUSFFSL-TVXGOSCFSA-N. The full InChI is InChI=1S/C20H23F2N3O.C17H13ClFN3O.C16H17Cl2F2N3O2/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22;18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12;1-8(14(25-3)10-5-4-9(17)6-12(10)18)21-16(24)11-7-23(2)22-13(11)15(19)20/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26);1-8,10-11,16H,9H2;4-8,14-15H,1-3H3,(H,21,24)/t12-,13-,16?;;/m0../s1.

What are the key properties of 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[(1S,8R)-11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]pyrazole-4-carboxamide?

1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[(1S,8R)-11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]pyrazole-4-carboxamide has a molecular weight of 1081.41 g/mol, XLogP of 12.76, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;N-[1-(2,4-dichlorophenyl)-1-methoxypropan-2-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[(1S,8R)-11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]pyrazole-4-carboxamide is sourced from PubChem (CID 91810352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).