[5-[4-[4-chloro-3-[cyclopropyl(ethyl)carbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,2,2,2-pentafluoroethanesulfonate

C22H18ClF8N5O4S — CID 142500912

IUPAC[5-[4-[4-chloro-3-[cyclopropyl(ethyl)carbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,2,2,2-pentafluoroethanesulfonate
SMILESCCN(C(=O)c1cc(-c2cnn(-c3c(C(F)(F)F)c(OS(=O)(=O)C(F)(F)C(F)(F)F)nn3C)c2)ccc1Cl)C1CC1
InChIInChI=1S/C22H18ClF8N5O4S/c1-3-35(13-5-6-13)19(37)14-8-11(4-7-15(14)23)12-9-32-36(10-12)18-16(20(24,25)26)17(33-34(18)2)40-41(38,39)22(30,31)21(27,28)29/h4,7-10,13H,3,5-6H2,1-2H3
InChIKeyALPCMHGSJIXHMH-UHFFFAOYSA-N
MW635.92 g/mol
LogP5.43
Rot. Bonds8

About [5-[4-[4-chloro-3-[cyclopropyl(ethyl)carbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,2,2,2-pentafluoroethanesulfonate

[5-[4-[4-chloro-3-[cyclopropyl(ethyl)carbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,2,2,2-pentafluoroethanesulfonate (PubChem CID 142500912) has the molecular formula C22H18ClF8N5O4S and a molecular weight of 635.92 g/mol. Its IUPAC name is [5-[4-[4-chloro-3-[cyclopropyl(ethyl)carbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,2,2,2-pentafluoroethanesulfonate.

Molecular Properties

Compound Name[5-[4-[4-chloro-3-[cyclopropyl(ethyl)carbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,2,2,2-pentafluoroethanesulfonate
PubChem CID142500912
Molecular FormulaC22H18ClF8N5O4S
Molecular Weight635.92 g/mol
Exact Mass635.06
IUPAC Name[5-[4-[4-chloro-3-[cyclopropyl(ethyl)carbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,2,2,2-pentafluoroethanesulfonate
SMILESCCN(C(=O)c1cc(-c2cnn(-c3c(C(F)(F)F)c(OS(=O)(=O)C(F)(F)C(F)(F)F)nn3C)c2)ccc1Cl)C1CC1
InChIInChI=1S/C22H18ClF8N5O4S/c1-3-35(13-5-6-13)19(37)14-8-11(4-7-15(14)23)12-9-32-36(10-12)18-16(20(24,25)26)17(33-34(18)2)40-41(38,39)22(30,31)21(27,28)29/h4,7-10,13H,3,5-6H2,1-2H3
InChIKeyALPCMHGSJIXHMH-UHFFFAOYSA-N
XLogP5.43
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.92
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[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-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-N-ethylbenzamide
CID 130357102
[[2-chloro-5-[1-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl 2-methylpropanoate
CID 147969933
1-[2-chloro-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-2-cyclopropylethanone
CID 158228777
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-chloro-N-cyclopropyl-5-[1-[4-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]pyrazol-4-yl]-N-(ethoxymethyl)benzamide
CID 137481522
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-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-cyclopropyl-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-N-methylbenzamide
CID 130357101
[1-[5-[4-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,4,4-tetrafluorobutan-2-yl] thiohypofluorite
CID 129306002
[2-chloro-5-[1-[1-methyl-3-(2,2,3,3,3-pentafluoropropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-(cyclopropylamino)methanol
CID 129306041
N-cyclopropyl-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]-2-methylbenzamide
CID 129306071

Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-chloro-3-[cyclopropyl(ethyl)carbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,2,2,2-pentafluoroethanesulfonate?
The IUPAC name of [5-[4-[4-chloro-3-[cyclopropyl(ethyl)carbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,2,2,2-pentafluoroethanesulfonate (CID 142500912) is [5-[4-[4-chloro-3-[cyclopropyl(ethyl)carbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,2,2,2-pentafluoroethanesulfonate.
What is the SMILES notation for [5-[4-[4-chloro-3-[cyclopropyl(ethyl)carbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,2,2,2-pentafluoroethanesulfonate?
The canonical SMILES for [5-[4-[4-chloro-3-[cyclopropyl(ethyl)carbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,2,2,2-pentafluoroethanesulfonate is CCN(C(=O)c1cc(-c2cnn(-c3c(C(F)(F)F)c(OS(=O)(=O)C(F)(F)C(F)(F)F)nn3C)c2)ccc1Cl)C1CC1.
What is the InChIKey of [5-[4-[4-chloro-3-[cyclopropyl(ethyl)carbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,2,2,2-pentafluoroethanesulfonate?
The InChIKey is ALPCMHGSJIXHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF8N5O4S/c1-3-35(13-5-6-13)19(37)14-8-11(4-7-15(14)23)12-9-32-36(10-12)18-16(20(24,25)26)17(33-34(18)2)40-41(38,39)22(30,31)21(27,28)29/h4,7-10,13H,3,5-6H2,1-2H3.
What are the key properties of [5-[4-[4-chloro-3-[cyclopropyl(ethyl)carbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,2,2,2-pentafluoroethanesulfonate?
[5-[4-[4-chloro-3-[cyclopropyl(ethyl)carbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,2,2,2-pentafluoroethanesulfonate has a molecular weight of 635.92 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[4-chloro-3-[cyclopropyl(ethyl)carbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,2,2,2-pentafluoroethanesulfonate is sourced from PubChem (CID 142500912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).