N-[4-chloro-2-(4-oxocyclohepta-1,6-dien-1-yl)pyrazolo[1,5-a]pyridin-7-yl]-4-(trifluoromethoxy)benzenesulfonamide

C21H15ClF3N3O4S — CID 123648245

IUPACN-[4-chloro-2-(4-oxocyclohepta-1,6-dien-1-yl)pyrazolo[1,5-a]pyridin-7-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=C1CC=CC(c2cc3c(Cl)ccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)n3n2)=CC1
InChIInChI=1S/C21H15ClF3N3O4S/c22-17-10-11-20(27-33(30,31)16-8-6-15(7-9-16)32-21(23,24)25)28-19(17)12-18(26-28)13-2-1-3-14(29)5-4-13/h1-2,4,6-12,27H,3,5H2
InChIKeyJSJHVOVVZNLLIR-UHFFFAOYSA-N
MW497.88 g/mol
LogP4.99
Rot. Bonds5

About N-[4-chloro-2-(4-oxocyclohepta-1,6-dien-1-yl)pyrazolo[1,5-a]pyridin-7-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[4-chloro-2-(4-oxocyclohepta-1,6-dien-1-yl)pyrazolo[1,5-a]pyridin-7-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 123648245) has the molecular formula C21H15ClF3N3O4S and a molecular weight of 497.88 g/mol. Its IUPAC name is N-[4-chloro-2-(4-oxocyclohepta-1,6-dien-1-yl)pyrazolo[1,5-a]pyridin-7-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(4-oxocyclohepta-1,6-dien-1-yl)pyrazolo[1,5-a]pyridin-7-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID123648245
Molecular FormulaC21H15ClF3N3O4S
Molecular Weight497.88 g/mol
Exact Mass497.04
IUPAC NameN-[4-chloro-2-(4-oxocyclohepta-1,6-dien-1-yl)pyrazolo[1,5-a]pyridin-7-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=C1CC=CC(c2cc3c(Cl)ccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)n3n2)=CC1
InChIInChI=1S/C21H15ClF3N3O4S/c22-17-10-11-20(27-33(30,31)16-8-6-15(7-9-16)32-21(23,24)25)28-19(17)12-18(26-28)13-2-1-3-14(29)5-4-13/h1-2,4,6-12,27H,3,5H2
InChIKeyJSJHVOVVZNLLIR-UHFFFAOYSA-N
XLogP4.99
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.88
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4,5-trichlorophenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154276
4-tert-butyl-N-[4-chloro-2-(5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyridin-7-yl]benzenesulfonamide
CID 118200706
4-tert-butyl-N-(4-chloro-2-phenylpyrazolo[1,5-a]pyridin-7-yl)cyclohexa-1,3-diene-1-sulfonamide
CID 123487718
N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 58565471
4-(trifluoromethoxy)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 3346091
N-(3-chloro-4-methoxyphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 8523422
N-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 63822968
methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate
CID 171593332
N-[4-(2,3-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 142178347
4-(trifluoromethoxy)benzenesulfonohydrazide
CID 2744727
1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium
CID 2079401
N-[1-(3-chlorophenyl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862821

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(4-oxocyclohepta-1,6-dien-1-yl)pyrazolo[1,5-a]pyridin-7-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(4-oxocyclohepta-1,6-dien-1-yl)pyrazolo[1,5-a]pyridin-7-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 123648245) is N-[4-chloro-2-(4-oxocyclohepta-1,6-dien-1-yl)pyrazolo[1,5-a]pyridin-7-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(4-oxocyclohepta-1,6-dien-1-yl)pyrazolo[1,5-a]pyridin-7-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(4-oxocyclohepta-1,6-dien-1-yl)pyrazolo[1,5-a]pyridin-7-yl]-4-(trifluoromethoxy)benzenesulfonamide is O=C1CC=CC(c2cc3c(Cl)ccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)n3n2)=CC1.
What is the InChIKey of N-[4-chloro-2-(4-oxocyclohepta-1,6-dien-1-yl)pyrazolo[1,5-a]pyridin-7-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is JSJHVOVVZNLLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O4S/c22-17-10-11-20(27-33(30,31)16-8-6-15(7-9-16)32-21(23,24)25)28-19(17)12-18(26-28)13-2-1-3-14(29)5-4-13/h1-2,4,6-12,27H,3,5H2.
What are the key properties of N-[4-chloro-2-(4-oxocyclohepta-1,6-dien-1-yl)pyrazolo[1,5-a]pyridin-7-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[4-chloro-2-(4-oxocyclohepta-1,6-dien-1-yl)pyrazolo[1,5-a]pyridin-7-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 497.88 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(4-oxocyclohepta-1,6-dien-1-yl)pyrazolo[1,5-a]pyridin-7-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 123648245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).