2-chloro-N-(1-cyanocyclopropyl)-5-[1-[3-[1,1,2,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-enoxy]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide

C24H13ClF12N6O2 — CID 129283534

IUPAC2-chloro-N-(1-cyanocyclopropyl)-5-[1-[3-[1,1,2,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-enoxy]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
SMILESCn1nc(OC(F)(F)C(F)=C(C(F)(F)F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3(C#N)CC3)c2)cn1
InChIInChI=1S/C24H13ClF12N6O2/c1-42-19(14(21(27,28)29)18(41-42)45-24(36,37)16(26)15(22(30,31)32)23(33,34)35)43-8-11(7-39-43)10-2-3-13(25)12(6-10)17(44)40-20(9-38)4-5-20/h2-3,6-8H,4-5H2,1H3,(H,40,44)
InChIKeyDNQZUAPWECRHCX-UHFFFAOYSA-N
MW680.84 g/mol
LogP7.05
Rot. Bonds7

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

2-chloro-N-(1-cyanocyclopropyl)-5-[1-[3-[1,1,2,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-enoxy]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide (PubChem CID 129283534) has the molecular formula C24H13ClF12N6O2 and a molecular weight of 680.84 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[3-[1,1,2,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-enoxy]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(1-cyanocyclopropyl)-5-[1-[3-[1,1,2,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-enoxy]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
PubChem CID129283534
Molecular FormulaC24H13ClF12N6O2
Molecular Weight680.84 g/mol
Exact Mass680.06
IUPAC Name2-chloro-N-(1-cyanocyclopropyl)-5-[1-[3-[1,1,2,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-enoxy]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
SMILESCn1nc(OC(F)(F)C(F)=C(C(F)(F)F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3(C#N)CC3)c2)cn1
InChIInChI=1S/C24H13ClF12N6O2/c1-42-19(14(21(27,28)29)18(41-42)45-24(36,37)16(26)15(22(30,31)32)23(33,34)35)43-8-11(7-39-43)10-2-3-13(25)12(6-10)17(44)40-20(9-38)4-5-20/h2-3,6-8H,4-5H2,1H3,(H,40,44)
InChIKeyDNQZUAPWECRHCX-UHFFFAOYSA-N
XLogP7.05
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(1,1,2,2-tetrafluoroethoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 129306014
2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-[2-(trifluoromethoxy)ethoxy]-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 129283575
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
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
5-[1-[3-bromo-5-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide
CID 155410667
2-chloro-N-cyclopropyl-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 129283611
2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1,4-dimethyl-3-(1,1,2-trifluoropropoxy)pyrazol-5-yl]pyrazol-4-yl]-3-fluorobenzamide
CID 129283658
[5-[4-[4-chloro-3-[(1-cyanocyclopropyl)-methylcarbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate
CID 142500920
2-chloro-N-cyclopropyl-5-[1-[1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 129305995
2-chloro-N-(1-cyanocyclopropyl)-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzamide;methyl 2-chloro-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzoate
CID 157133162
2-chloro-N-cyclopropyl-5-[1-[3-[1,1,2,3,3,3-hexafluoro-2-(fluoromethyl)propoxy]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 137419523
2,4-dichloro-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]cyclohexa-2,4-diene-1-carboxamide
CID 129305917

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[3-[1,1,2,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-enoxy]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?
The IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[3-[1,1,2,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-enoxy]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide (CID 129283534) is 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[3-[1,1,2,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-enoxy]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[3-[1,1,2,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-enoxy]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?
The canonical SMILES for 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[3-[1,1,2,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-enoxy]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide is Cn1nc(OC(F)(F)C(F)=C(C(F)(F)F)C(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-[3-[1,1,2,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-enoxy]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?
The InChIKey is DNQZUAPWECRHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClF12N6O2/c1-42-19(14(21(27,28)29)18(41-42)45-24(36,37)16(26)15(22(30,31)32)23(33,34)35)43-8-11(7-39-43)10-2-3-13(25)12(6-10)17(44)40-20(9-38)4-5-20/h2-3,6-8H,4-5H2,1H3,(H,40,44).
What are the key properties of 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[3-[1,1,2,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-enoxy]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?
2-chloro-N-(1-cyanocyclopropyl)-5-[1-[3-[1,1,2,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-enoxy]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide has a molecular weight of 680.84 g/mol, XLogP of 7.05, 7 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-[3-[1,1,2,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-enoxy]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 129283534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).