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

C17H11F8N9O — CID 140911287

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

N-(1-cyanocyclopropyl)-1-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]triazole-4-carboxamide (PubChem CID 140911287) has the molecular formula C17H11F8N9O and a molecular weight of 509.32 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-1-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-1-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]triazole-4-carboxamide
• PubChem CID: 140911287
• Molecular Formula: C17H11F8N9O
• Molecular Weight: 509.32 g/mol
• Exact Mass: 509.10
• IUPAC Name: N-(1-cyanocyclopropyl)-1-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]triazole-4-carboxamide
• SMILES: Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-n2cc(C(=O)NC3(C#N)CC3)nn2)cn1
• InChI: InChI=1S/C17H11F8N9O/c1-32-13(10(16(20,21)22)11(30-32)15(18,19)17(23,24)25)34-5-8(4-27-34)33-6-9(29-31-33)12(35)28-14(7-26)2-3-14/h4-6H,2-3H2,1H3,(H,28,35)
• InChIKey: LLOBQPBVIXBNNH-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 119.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.32
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(1-cyanocyclopropyl)-1-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]triazole-4-carboxamide (CID 140911287) is N-(1-cyanocyclopropyl)-1-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]triazole-4-carboxamide.

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

The canonical SMILES for N-(1-cyanocyclopropyl)-1-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]triazole-4-carboxamide is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-n2cc(C(=O)NC3(C#N)CC3)nn2)cn1.

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

The InChIKey is LLOBQPBVIXBNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F8N9O/c1-32-13(10(16(20,21)22)11(30-32)15(18,19)17(23,24)25)34-5-8(4-27-34)33-6-9(29-31-33)12(35)28-14(7-26)2-3-14/h4-6H,2-3H2,1H3,(H,28,35).

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

N-(1-cyanocyclopropyl)-1-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]triazole-4-carboxamide has a molecular weight of 509.32 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-1-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]triazole-4-carboxamide is sourced from PubChem (CID 140911287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).