2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-N-ethylbenzamide

C23H18ClF7N6O2 — CID 130356907

About 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-N-ethylbenzamide

2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-N-ethylbenzamide (PubChem CID 130356907) has the molecular formula C23H18ClF7N6O2 and a molecular weight of 578.88 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-N-ethylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-N-ethylbenzamide
• PubChem CID: 130356907
• Molecular Formula: C23H18ClF7N6O2
• Molecular Weight: 578.88 g/mol
• Exact Mass: 578.11
• IUPAC Name: 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-N-ethylbenzamide
• SMILES: CCN(C(=O)c1cc(-c2cnn(-c3c(OC(F)F)c(C(F)(F)C(F)(F)F)nn3C)c2)ccc1Cl)C1(C#N)CC1
• InChI: InChI=1S/C23H18ClF7N6O2/c1-3-36(21(11-32)6-7-21)19(38)14-8-12(4-5-15(14)24)13-9-33-37(10-13)18-16(39-20(25)26)17(34-35(18)2)22(27,28)23(29,30)31/h4-5,8-10,20H,3,6-7H2,1-2H3
• InChIKey: CNMCCHPXWYJPRX-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 88.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.88
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
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-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-N-ethylbenzamide?

The IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-N-ethylbenzamide (CID 130356907) is 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-N-ethylbenzamide.

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

The canonical SMILES for 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-N-ethylbenzamide is CCN(C(=O)c1cc(-c2cnn(-c3c(OC(F)F)c(C(F)(F)C(F)(F)F)nn3C)c2)ccc1Cl)C1(C#N)CC1.

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

The InChIKey is CNMCCHPXWYJPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF7N6O2/c1-3-36(21(11-32)6-7-21)19(38)14-8-12(4-5-15(14)24)13-9-33-37(10-13)18-16(39-20(25)26)17(34-35(18)2)22(27,28)23(29,30)31/h4-5,8-10,20H,3,6-7H2,1-2H3.

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

2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-N-ethylbenzamide has a molecular weight of 578.88 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-N-ethylbenzamide is sourced from PubChem (CID 130356907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).