N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide

C22H22ClF3N4O3S — CID 121251338

IUPACN-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NS(=O)(=O)c2cccc(N)c2)n(Cc2c(Cl)cccc2C(F)(F)F)n1
InChIInChI=1S/C22H22ClF3N4O3S/c1-21(2,3)19-11-18(20(31)29-34(32,33)14-7-4-6-13(27)10-14)30(28-19)12-15-16(22(24,25)26)8-5-9-17(15)23/h4-11H,12,27H2,1-3H3,(H,29,31)
InChIKeyGRGRXPKJGYPPQM-UHFFFAOYSA-N
MW514.96 g/mol
LogP4.60
Rot. Bonds5

About N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide

N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (PubChem CID 121251338) has the molecular formula C22H22ClF3N4O3S and a molecular weight of 514.96 g/mol. Its IUPAC name is N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
PubChem CID121251338
Molecular FormulaC22H22ClF3N4O3S
Molecular Weight514.96 g/mol
Exact Mass514.11
IUPAC NameN-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NS(=O)(=O)c2cccc(N)c2)n(Cc2c(Cl)cccc2C(F)(F)F)n1
InChIInChI=1S/C22H22ClF3N4O3S/c1-21(2,3)19-11-18(20(31)29-34(32,33)14-7-4-6-13(27)10-14)30(28-19)12-15-16(22(24,25)26)8-5-9-17(15)23/h4-11H,12,27H2,1-3H3,(H,29,31)
InChIKeyGRGRXPKJGYPPQM-UHFFFAOYSA-N
XLogP4.60
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.96
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(phenylmethyl)-3-pyrazolecarboxamide
CID 2812921
4-[(4-chlorophenyl)sulfonylamino]-3-[2-(difluoromethyl)phenyl]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide
CID 170553571
1-benzyl-3-tert-butyl-N-(3-sulfamoylphenyl)pyrazole-5-carboxamide
CID 2812922
3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-1-(2,2-difluoroethyl)-N-(3-hydroxy-2,2-dimethylpropyl)pyrazole-5-sulfonamide
CID 11556333
N-(benzenesulfonyl)-5-tert-butyl-2-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 121250413
N-(3-aminophenyl)sulfonyl-5-tert-butyl-2-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 121250571
N-(benzenesulfonyl)-5-tert-butyl-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 121250721
N-(3-amino-4-fluorophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide
CID 121250984
N-(benzenesulfonyl)-5-tert-butyl-2-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 121251155
N-(3-aminophenyl)sulfonyl-3-(2-fluoro-3-methylphenyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide
CID 121251442
3-tert-butyl-N-(2,6-difluorophenyl)sulfonyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide
CID 121252296
3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]-N-(2-fluorophenyl)sulfonylpyrazole-5-carboxamide
CID 121252334

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (CID 121251338) is N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)NS(=O)(=O)c2cccc(N)c2)n(Cc2c(Cl)cccc2C(F)(F)F)n1.
What is the InChIKey of N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The InChIKey is GRGRXPKJGYPPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O3S/c1-21(2,3)19-11-18(20(31)29-34(32,33)14-7-4-6-13(27)10-14)30(28-19)12-15-16(22(24,25)26)8-5-9-17(15)23/h4-11H,12,27H2,1-3H3,(H,29,31).
What are the key properties of N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide has a molecular weight of 514.96 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 121251338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).