5-chloro-N-(1-cyanocyclopropyl)-2-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

C18H10ClF8N7OS — CID 135326171

About 5-chloro-N-(1-cyanocyclopropyl)-2-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

5-chloro-N-(1-cyanocyclopropyl)-2-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 135326171) has the molecular formula C18H10ClF8N7OS and a molecular weight of 559.83 g/mol. Its IUPAC name is 5-chloro-N-(1-cyanocyclopropyl)-2-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-(1-cyanocyclopropyl)-2-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 135326171
• Molecular Formula: C18H10ClF8N7OS
• Molecular Weight: 559.83 g/mol
• Exact Mass: 559.02
• IUPAC Name: 5-chloro-N-(1-cyanocyclopropyl)-2-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2nc(C(=O)NC3(C#N)CC3)c(Cl)s2)cn1
• InChI: InChI=1S/C18H10ClF8N7OS/c1-33-14(8(17(22,23)24)10(32-33)16(20,21)18(25,26)27)34-5-7(4-29-34)13-30-9(11(19)36-13)12(35)31-15(6-28)2-3-15/h4-5H,2-3H2,1H3,(H,31,35)
• InChIKey: QKAOOEUUWNBQIZ-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 101.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.83
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1-cyanocyclopropyl)-2-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-chloro-N-(1-cyanocyclopropyl)-2-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 135326171) is 5-chloro-N-(1-cyanocyclopropyl)-2-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-chloro-N-(1-cyanocyclopropyl)-2-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-chloro-N-(1-cyanocyclopropyl)-2-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2nc(C(=O)NC3(C#N)CC3)c(Cl)s2)cn1.

What is the InChIKey of 5-chloro-N-(1-cyanocyclopropyl)-2-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is QKAOOEUUWNBQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF8N7OS/c1-33-14(8(17(22,23)24)10(32-33)16(20,21)18(25,26)27)34-5-7(4-29-34)13-30-9(11(19)36-13)12(35)31-15(6-28)2-3-15/h4-5H,2-3H2,1H3,(H,31,35).

What are the key properties of 5-chloro-N-(1-cyanocyclopropyl)-2-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

5-chloro-N-(1-cyanocyclopropyl)-2-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 559.83 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(1-cyanocyclopropyl)-2-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 135326171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).