N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]ethanesulfonamide

C25H28F3N3O2S — CID 71274734

IUPACN-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]ethanesulfonamide
SMILESCCn1nc(-c2cccc(C3(NS(=O)(=O)CC)CCC3)c2)cc1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H28F3N3O2S/c1-3-31-22(15-18-9-11-20(12-10-18)25(26,27)28)17-23(29-31)19-7-5-8-21(16-19)24(13-6-14-24)30-34(32,33)4-2/h5,7-12,16-17,30H,3-4,6,13-15H2,1-2H3
InChIKeyAOTJYZSSUKRJRJ-UHFFFAOYSA-N
MW491.58 g/mol
LogP5.50
Rot. Bonds8

About N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]ethanesulfonamide

N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]ethanesulfonamide (PubChem CID 71274734) has the molecular formula C25H28F3N3O2S and a molecular weight of 491.58 g/mol. Its IUPAC name is N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]ethanesulfonamide
PubChem CID71274734
Molecular FormulaC25H28F3N3O2S
Molecular Weight491.58 g/mol
Exact Mass491.19
IUPAC NameN-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]ethanesulfonamide
SMILESCCn1nc(-c2cccc(C3(NS(=O)(=O)CC)CCC3)c2)cc1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H28F3N3O2S/c1-3-31-22(15-18-9-11-20(12-10-18)25(26,27)28)17-23(29-31)19-7-5-8-21(16-19)24(13-6-14-24)30-34(32,33)4-2/h5,7-12,16-17,30H,3-4,6,13-15H2,1-2H3
InChIKeyAOTJYZSSUKRJRJ-UHFFFAOYSA-N
XLogP5.50
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-Dimethylcelecoxib
CID 11545682
2-Methyl-Celecoxib
CID 10069246
N-[(2S)-5-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
CID 44555667
(S)-N-(5-((1-ethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-sulfonamide
CID 44555671
(S)-N-(5-((3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-sulfonamide
CID 53323974
N-[(2S)-5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
CID 53325272
4-[1-Ethyl-4-(4-fluoro-phenyl)-5-trifluoromethyl-1H-pyrazol-3-yl]-benzenesulfonamide
CID 10223461
1-Isobutyl-5-(3'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)-3-(trifluoromethyl)-1H-pyrazole
CID 91663310
1-(Cyclohexylmethyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole
CID 117951281
1-(cyclopropylmethyl)-5-(3''-(methylsulfonyl)-[1,1''-biphenyl]-4-yl)-3-(trifluoromethyl)-1H-pyrazole
CID 117951295
N-(2-aminoethyl)-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 11362271
4-[3-Difluoromethyl-5-(2,5-dimethyl-phenyl)-pyrazol-1-yl]-benzenesulfonamide
CID 10643308

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]ethanesulfonamide?
The IUPAC name of N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]ethanesulfonamide (CID 71274734) is N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]ethanesulfonamide.
What is the SMILES notation for N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]ethanesulfonamide?
The canonical SMILES for N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]ethanesulfonamide is CCn1nc(-c2cccc(C3(NS(=O)(=O)CC)CCC3)c2)cc1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]ethanesulfonamide?
The InChIKey is AOTJYZSSUKRJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O2S/c1-3-31-22(15-18-9-11-20(12-10-18)25(26,27)28)17-23(29-31)19-7-5-8-21(16-19)24(13-6-14-24)30-34(32,33)4-2/h5,7-12,16-17,30H,3-4,6,13-15H2,1-2H3.
What are the key properties of N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]ethanesulfonamide?
N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]ethanesulfonamide has a molecular weight of 491.58 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]ethanesulfonamide is sourced from PubChem (CID 71274734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).