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

C22H17ClF6N6O3 — CID 129283575

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

2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-[2-(trifluoromethoxy)ethoxy]-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide (PubChem CID 129283575) has the molecular formula C22H17ClF6N6O3 and a molecular weight of 562.86 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-[2-(trifluoromethoxy)ethoxy]-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-[2-(trifluoromethoxy)ethoxy]-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
• PubChem CID: 129283575
• Molecular Formula: C22H17ClF6N6O3
• Molecular Weight: 562.86 g/mol
• Exact Mass: 562.10
• IUPAC Name: 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-[2-(trifluoromethoxy)ethoxy]-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
• SMILES: Cn1nc(OCCOC(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3(C#N)CC3)c2)cn1
• InChI: InChI=1S/C22H17ClF6N6O3/c1-34-19(16(21(24,25)26)18(33-34)37-6-7-38-22(27,28)29)35-10-13(9-31-35)12-2-3-15(23)14(8-12)17(36)32-20(11-30)4-5-20/h2-3,8-10H,4-7H2,1H3,(H,32,36)
• InChIKey: HUGKDRZBWLFMLP-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 106.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.86
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-[2-(trifluoromethoxy)ethoxy]-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide (CID 129283575) is 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-[2-(trifluoromethoxy)ethoxy]-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-[2-(trifluoromethoxy)ethoxy]-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?

The canonical SMILES for 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-[2-(trifluoromethoxy)ethoxy]-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide is Cn1nc(OCCOC(F)(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-[2-(trifluoromethoxy)ethoxy]-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?

The InChIKey is HUGKDRZBWLFMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF6N6O3/c1-34-19(16(21(24,25)26)18(33-34)37-6-7-38-22(27,28)29)35-10-13(9-31-35)12-2-3-15(23)14(8-12)17(36)32-20(11-30)4-5-20/h2-3,8-10H,4-7H2,1H3,(H,32,36).

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

2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-[2-(trifluoromethoxy)ethoxy]-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide has a molecular weight of 562.86 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-[2-(trifluoromethoxy)ethoxy]-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 129283575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).