2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(1,1,2,2-tetrafluoroethoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide

C21H14ClF7N6O2 — CID 129306014

About 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(1,1,2,2-tetrafluoroethoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide

2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(1,1,2,2-tetrafluoroethoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide (PubChem CID 129306014) has the molecular formula C21H14ClF7N6O2 and a molecular weight of 550.82 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(1,1,2,2-tetrafluoroethoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(1,1,2,2-tetrafluoroethoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
• PubChem CID: 129306014
• Molecular Formula: C21H14ClF7N6O2
• Molecular Weight: 550.82 g/mol
• Exact Mass: 550.08
• IUPAC Name: 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(1,1,2,2-tetrafluoroethoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
• SMILES: Cn1nc(OC(F)(F)C(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3(C#N)CC3)c2)cn1
• InChI: InChI=1S/C21H14ClF7N6O2/c1-34-17(14(20(25,26)27)16(33-34)37-21(28,29)18(23)24)35-8-11(7-31-35)10-2-3-13(22)12(6-10)15(36)32-19(9-30)4-5-19/h2-3,6-8,18H,4-5H2,1H3,(H,32,36)
• InChIKey: XSGLUGNKNXKOTP-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 97.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.82
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(1,1,2,2-tetrafluoroethoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide (CID 129306014) is 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(1,1,2,2-tetrafluoroethoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide.

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

The canonical SMILES for 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(1,1,2,2-tetrafluoroethoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide is Cn1nc(OC(F)(F)C(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3(C#N)CC3)c2)cn1.

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

The InChIKey is XSGLUGNKNXKOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF7N6O2/c1-34-17(14(20(25,26)27)16(33-34)37-21(28,29)18(23)24)35-8-11(7-31-35)10-2-3-13(22)12(6-10)15(36)32-19(9-30)4-5-19/h2-3,6-8,18H,4-5H2,1H3,(H,32,36).

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

2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(1,1,2,2-tetrafluoroethoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide has a molecular weight of 550.82 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(1,1,2,2-tetrafluoroethoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 129306014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).