1-[2-[5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorophenyl]-2-oxoethyl]cyclopropane-1-carbonitrile

C24H14BrClF10N4O — CID 158922987

IUPAC1-[2-[5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorophenyl]-2-oxoethyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CC(=O)c2cc(-c3cnn(-c4c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)n4CC(F)(F)F)c3)ccc2Cl)CC1
InChIInChI=1S/C24H14BrClF10N4O/c25-15-6-18(22(30,23(31,32)33)24(34,35)36)39(11-21(27,28)29)19(15)40-9-13(8-38-40)12-1-2-16(26)14(5-12)17(41)7-20(10-37)3-4-20/h1-2,5-6,8-9H,3-4,7,11H2
InChIKeyJIBNHZHUSZCUTD-UHFFFAOYSA-N
MW679.74 g/mol
LogP8.48
Rot. Bonds7

About 1-[2-[5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorophenyl]-2-oxoethyl]cyclopropane-1-carbonitrile

1-[2-[5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorophenyl]-2-oxoethyl]cyclopropane-1-carbonitrile (PubChem CID 158922987) has the molecular formula C24H14BrClF10N4O and a molecular weight of 679.74 g/mol. Its IUPAC name is 1-[2-[5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorophenyl]-2-oxoethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-[5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorophenyl]-2-oxoethyl]cyclopropane-1-carbonitrile
PubChem CID158922987
Molecular FormulaC24H14BrClF10N4O
Molecular Weight679.74 g/mol
Exact Mass677.99
IUPAC Name1-[2-[5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorophenyl]-2-oxoethyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CC(=O)c2cc(-c3cnn(-c4c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)n4CC(F)(F)F)c3)ccc2Cl)CC1
InChIInChI=1S/C24H14BrClF10N4O/c25-15-6-18(22(30,23(31,32)33)24(34,35)36)39(11-21(27,28)29)19(15)40-9-13(8-38-40)12-1-2-16(26)14(5-12)17(41)7-20(10-37)3-4-20/h1-2,5-6,8-9H,3-4,7,11H2
InChIKeyJIBNHZHUSZCUTD-UHFFFAOYSA-N
XLogP8.48
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.74
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorophenyl]-2-oxoethyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoic acid
CID 138523660
methyl 5-[1-[3-bromo-1-(bromomethyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate;methyl 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate
CID 158499992
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
1-[2-[2-chloro-5-(1H-pyrazol-4-yl)phenyl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 163819871
methyl N-[2-chloro-5-[1-[1-cyclopropyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrrol-2-yl]pyrazol-4-yl]benzoyl]-N-(1-cyanocyclopropyl)carbamate
CID 138532783
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
4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-4-oxobutanoic acid
CID 155796468
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
[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
5-[[1-[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]phenyl]ethenyl-(1-cyanocyclopropyl)amino]methoxy]-5-oxopentanoic acid
CID 167558515
2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-[2-(trifluoromethoxy)ethoxy]-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 129283575
5-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-5-oxopentanoic acid
CID 155592227

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorophenyl]-2-oxoethyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2-[5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorophenyl]-2-oxoethyl]cyclopropane-1-carbonitrile (CID 158922987) is 1-[2-[5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorophenyl]-2-oxoethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2-[5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorophenyl]-2-oxoethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2-[5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorophenyl]-2-oxoethyl]cyclopropane-1-carbonitrile is N#CC1(CC(=O)c2cc(-c3cnn(-c4c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)n4CC(F)(F)F)c3)ccc2Cl)CC1.
What is the InChIKey of 1-[2-[5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorophenyl]-2-oxoethyl]cyclopropane-1-carbonitrile?
The InChIKey is JIBNHZHUSZCUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BrClF10N4O/c25-15-6-18(22(30,23(31,32)33)24(34,35)36)39(11-21(27,28)29)19(15)40-9-13(8-38-40)12-1-2-16(26)14(5-12)17(41)7-20(10-37)3-4-20/h1-2,5-6,8-9H,3-4,7,11H2.
What are the key properties of 1-[2-[5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorophenyl]-2-oxoethyl]cyclopropane-1-carbonitrile?
1-[2-[5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorophenyl]-2-oxoethyl]cyclopropane-1-carbonitrile has a molecular weight of 679.74 g/mol, XLogP of 8.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorophenyl]-2-oxoethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 158922987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).