2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(5,6,6-trifluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide

C25H23ClF6N6O2 — CID 137419629

About 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(5,6,6-trifluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide

2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(5,6,6-trifluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide (PubChem CID 137419629) has the molecular formula C25H23ClF6N6O2 and a molecular weight of 588.94 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(5,6,6-trifluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(5,6,6-trifluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
• PubChem CID: 137419629
• Molecular Formula: C25H23ClF6N6O2
• Molecular Weight: 588.94 g/mol
• Exact Mass: 588.15
• IUPAC Name: 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(5,6,6-trifluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
• SMILES: Cn1nc(OCCCCC(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/C25H23ClF6N6O2/c1-37-23(19(25(30,31)32)22(36-37)40-9-3-2-4-18(27)20(28)29)38-12-15(11-34-38)14-5-6-17(26)16(10-14)21(39)35-24(13-33)7-8-24/h5-6,10-12,18,20H,2-4,7-9H2,1H3,(H,35,39)
• InChIKey: FMIFEOCCWOCALP-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 97.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.94
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(5,6,6-trifluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?

The IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(5,6,6-trifluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide (CID 137419629) is 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(5,6,6-trifluorohexoxy)-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-(5,6,6-trifluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?

The canonical SMILES for 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(5,6,6-trifluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide is Cn1nc(OCCCCC(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-(5,6,6-trifluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?

The InChIKey is FMIFEOCCWOCALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF6N6O2/c1-37-23(19(25(30,31)32)22(36-37)40-9-3-2-4-18(27)20(28)29)38-12-15(11-34-38)14-5-6-17(26)16(10-14)21(39)35-24(13-33)7-8-24/h5-6,10-12,18,20H,2-4,7-9H2,1H3,(H,35,39).

What are the key properties of 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(5,6,6-trifluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?

2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(5,6,6-trifluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide has a molecular weight of 588.94 g/mol, XLogP of 5.88, 11 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-(5,6,6-trifluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 137419629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).