7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-chloro-5-hydroxy-4-[(2,3,4,5,6-pentafluorophenoxy)methylamino]phenyl]-2-(2,4-dimethylphenoxy)propanamide;2-(2,4-dimethylphenoxy)-N,N-diethylacetamide

C58H76Cl2F5N7O8S — CID 90808722

About 7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-chloro-5-hydroxy-4-[(2,3,4,5,6-pentafluorophenoxy)methylamino]phenyl]-2-(2,4-dimethylphenoxy)propanamide;2-(2,4-dimethylphenoxy)-N,N-diethylacetamide

7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-chloro-5-hydroxy-4-[(2,3,4,5,6-pentafluorophenoxy)methylamino]phenyl]-2-(2,4-dimethylphenoxy)propanamide;2-(2,4-dimethylphenoxy)-N,N-diethylacetamide (PubChem CID 90808722) has the molecular formula C58H76Cl2F5N7O8S and a molecular weight of 1197.25 g/mol. Its IUPAC name is 7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-chloro-5-hydroxy-4-[(2,3,4,5,6-pentafluorophenoxy)methylamino]phenyl]-2-(2,4-dimethylphenoxy)propanamide;2-(2,4-dimethylphenoxy)-N,N-diethylacetamide.

Molecular Properties

• Compound Name: 7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-chloro-5-hydroxy-4-[(2,3,4,5,6-pentafluorophenoxy)methylamino]phenyl]-2-(2,4-dimethylphenoxy)propanamide;2-(2,4-dimethylphenoxy)-N,N-diethylacetamide
• PubChem CID: 90808722
• Molecular Formula: C58H76Cl2F5N7O8S
• Molecular Weight: 1197.25 g/mol
• Exact Mass: 1195.48
• IUPAC Name: 7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-chloro-5-hydroxy-4-[(2,3,4,5,6-pentafluorophenoxy)methylamino]phenyl]-2-(2,4-dimethylphenoxy)propanamide;2-(2,4-dimethylphenoxy)-N,N-diethylacetamide
• SMILES: CCCCCCCCCCCCS(=O)(=O)CCCc1nnc2c(Cl)c(C)[nH]n12.CCN(CC)C(=O)COc1ccc(C)cc1C.Cc1ccc(OC(C)C(=O)Nc2cc(O)c(NCOc3c(F)c(F)c(F)c(F)c3F)cc2Cl)c(C)c1
• InChI: InChI=1S/C24H20ClF5N2O4.C20H35ClN4O2S.C14H21NO2/c1-10-4-5-17(11(2)6-10)36-12(3)24(34)32-14-8-16(33)15(7-13(14)25)31-9-35-23-21(29)19(27)18(26)20(28)22(23)30;1-3-4-5-6-7-8-9-10-11-12-15-28(26,27)16-13-14-18-22-23-20-19(21)17(2)24-25(18)20;1-5-15(6-2)14(16)10-17-13-8-7-11(3)9-12(13)4/h4-8,12,31,33H,9H2,1-3H3,(H,32,34);24H,3-16H2,1-2H3;7-9H,5-6,10H2,1-4H3
• InChIKey: BTCKFNSGNPUMCJ-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 189.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.25
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-chloro-5-hydroxy-4-[(2,3,4,5,6-pentafluorophenoxy)methylamino]phenyl]-2-(2,4-dimethylphenoxy)propanamide;2-(2,4-dimethylphenoxy)-N,N-diethylacetamide?

The IUPAC name of 7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-chloro-5-hydroxy-4-[(2,3,4,5,6-pentafluorophenoxy)methylamino]phenyl]-2-(2,4-dimethylphenoxy)propanamide;2-(2,4-dimethylphenoxy)-N,N-diethylacetamide (CID 90808722) is 7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-chloro-5-hydroxy-4-[(2,3,4,5,6-pentafluorophenoxy)methylamino]phenyl]-2-(2,4-dimethylphenoxy)propanamide;2-(2,4-dimethylphenoxy)-N,N-diethylacetamide.

What is the SMILES notation for 7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-chloro-5-hydroxy-4-[(2,3,4,5,6-pentafluorophenoxy)methylamino]phenyl]-2-(2,4-dimethylphenoxy)propanamide;2-(2,4-dimethylphenoxy)-N,N-diethylacetamide?

The canonical SMILES for 7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-chloro-5-hydroxy-4-[(2,3,4,5,6-pentafluorophenoxy)methylamino]phenyl]-2-(2,4-dimethylphenoxy)propanamide;2-(2,4-dimethylphenoxy)-N,N-diethylacetamide is CCCCCCCCCCCCS(=O)(=O)CCCc1nnc2c(Cl)c(C)[nH]n12.CCN(CC)C(=O)COc1ccc(C)cc1C.Cc1ccc(OC(C)C(=O)Nc2cc(O)c(NCOc3c(F)c(F)c(F)c(F)c3F)cc2Cl)c(C)c1.

What is the InChIKey of 7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-chloro-5-hydroxy-4-[(2,3,4,5,6-pentafluorophenoxy)methylamino]phenyl]-2-(2,4-dimethylphenoxy)propanamide;2-(2,4-dimethylphenoxy)-N,N-diethylacetamide?

The InChIKey is BTCKFNSGNPUMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF5N2O4.C20H35ClN4O2S.C14H21NO2/c1-10-4-5-17(11(2)6-10)36-12(3)24(34)32-14-8-16(33)15(7-13(14)25)31-9-35-23-21(29)19(27)18(26)20(28)22(23)30;1-3-4-5-6-7-8-9-10-11-12-15-28(26,27)16-13-14-18-22-23-20-19(21)17(2)24-25(18)20;1-5-15(6-2)14(16)10-17-13-8-7-11(3)9-12(13)4/h4-8,12,31,33H,9H2,1-3H3,(H,32,34);24H,3-16H2,1-2H3;7-9H,5-6,10H2,1-4H3.

What are the key properties of 7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-chloro-5-hydroxy-4-[(2,3,4,5,6-pentafluorophenoxy)methylamino]phenyl]-2-(2,4-dimethylphenoxy)propanamide;2-(2,4-dimethylphenoxy)-N,N-diethylacetamide?

7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-chloro-5-hydroxy-4-[(2,3,4,5,6-pentafluorophenoxy)methylamino]phenyl]-2-(2,4-dimethylphenoxy)propanamide;2-(2,4-dimethylphenoxy)-N,N-diethylacetamide has a molecular weight of 1197.25 g/mol, XLogP of 14.05, 28 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-chloro-5-hydroxy-4-[(2,3,4,5,6-pentafluorophenoxy)methylamino]phenyl]-2-(2,4-dimethylphenoxy)propanamide;2-(2,4-dimethylphenoxy)-N,N-diethylacetamide is sourced from PubChem (CID 90808722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).