1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;N-[(1R,8S)-11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide

C50H53Cl6F4N9O4 — CID 72734661

About 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;N-[(1R,8S)-11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide

1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;N-[(1R,8S)-11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide (PubChem CID 72734661) has the molecular formula C50H53Cl6F4N9O4 and a molecular weight of 1132.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;N-[(1R,8S)-11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;N-[(1R,8S)-11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide
• PubChem CID: 72734661
• Molecular Formula: C50H53Cl6F4N9O4
• Molecular Weight: 1132.74 g/mol
• Exact Mass: 1129.23
• IUPAC Name: 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;N-[(1R,8S)-11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide
• SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1.CON(C(=O)c1cn(C)nc1C(F)F)C(C)Cc1c(Cl)cc(Cl)cc1Cl.Cn1cc(C(=O)Nc2cccc3c2[C@H]2CC[C@@H]3C2=C(Cl)Cl)c(C(F)F)n1
• InChI: InChI=1S/C18H15Cl2F2N3O.C16H16Cl3F2N3O2.C16H22ClN3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20;1-8(4-10-12(18)5-9(17)6-13(10)19)24(26-3)16(25)11-7-23(2)22-14(11)15(20)21;1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h2-4,7,9-10,17H,5-6H2,1H3,(H,23,26);5-8,15H,4H2,1-3H3;4-7,11-12,21H,8-10H2,1-3H3/t9-,10+;;/m0../s1
• InChIKey: HTOFHGLXSAXWCP-JXGSBULDSA-N
• XLogP: 13.57
• TPSA: 145.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.74
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;N-[(1R,8S)-11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;N-[(1R,8S)-11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide (CID 72734661) is 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;N-[(1R,8S)-11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;N-[(1R,8S)-11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;N-[(1R,8S)-11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide is CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1.CON(C(=O)c1cn(C)nc1C(F)F)C(C)Cc1c(Cl)cc(Cl)cc1Cl.Cn1cc(C(=O)Nc2cccc3c2[C@H]2CC[C@@H]3C2=C(Cl)Cl)c(C(F)F)n1.

What is the InChIKey of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;N-[(1R,8S)-11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide?

The InChIKey is HTOFHGLXSAXWCP-JXGSBULDSA-N. The full InChI is InChI=1S/C18H15Cl2F2N3O.C16H16Cl3F2N3O2.C16H22ClN3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20;1-8(4-10-12(18)5-9(17)6-13(10)19)24(26-3)16(25)11-7-23(2)22-14(11)15(20)21;1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h2-4,7,9-10,17H,5-6H2,1H3,(H,23,26);5-8,15H,4H2,1-3H3;4-7,11-12,21H,8-10H2,1-3H3/t9-,10+;;/m0../s1.

What are the key properties of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;N-[(1R,8S)-11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide?

1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;N-[(1R,8S)-11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide has a molecular weight of 1132.74 g/mol, XLogP of 13.57, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;N-[(1R,8S)-11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 72734661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).