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

C22H13Cl2F9N6O2 — CID 129305898

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

2,3-dichloro-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide (PubChem CID 129305898) has the molecular formula C22H13Cl2F9N6O2 and a molecular weight of 635.27 g/mol. Its IUPAC name is 2,3-dichloro-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 2,3-dichloro-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
• PubChem CID: 129305898
• Molecular Formula: C22H13Cl2F9N6O2
• Molecular Weight: 635.27 g/mol
• Exact Mass: 634.03
• IUPAC Name: 2,3-dichloro-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
• SMILES: Cn1nc(OC(F)(F)C(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2cc(Cl)c(Cl)c(C(=O)NC3(C#N)CC3)c2)cn1
• InChI: InChI=1S/C22H13Cl2F9N6O2/c1-38-17(13(20(26,27)28)16(37-38)41-22(32,33)18(25)21(29,30)31)39-7-10(6-35-39)9-4-11(14(24)12(23)5-9)15(40)36-19(8-34)2-3-19/h4-7,18H,2-3H2,1H3,(H,36,40)
• InChIKey: VKZKMSCXRZBIIH-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 97.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.27
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2,3-dichloro-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide (CID 129305898) is 2,3-dichloro-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide.

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

The canonical SMILES for 2,3-dichloro-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide is Cn1nc(OC(F)(F)C(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2cc(Cl)c(Cl)c(C(=O)NC3(C#N)CC3)c2)cn1.

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

The InChIKey is VKZKMSCXRZBIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F9N6O2/c1-38-17(13(20(26,27)28)16(37-38)41-22(32,33)18(25)21(29,30)31)39-7-10(6-35-39)9-4-11(14(24)12(23)5-9)15(40)36-19(8-34)2-3-19/h4-7,18H,2-3H2,1H3,(H,36,40).

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

2,3-dichloro-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide has a molecular weight of 635.27 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloro-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 129305898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).