4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-methylpyrrolidin-2-one

C22H23F3N4O3S — CID 86605546

IUPAC4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-methylpyrrolidin-2-one
SMILESCN1CCCC1=O.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H14F3N3O2S.C5H9NO/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;1-6-4-2-3-5(6)7/h2-10H,1H3,(H2,21,24,25);2-4H2,1H3
InChIKeyAAQYINDQBRWDCF-UHFFFAOYSA-N
MW480.51 g/mol
LogP3.75
Rot. Bonds3

About 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-methylpyrrolidin-2-one

4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-methylpyrrolidin-2-one (PubChem CID 86605546) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-methylpyrrolidin-2-one
PubChem CID86605546
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC Name4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-methylpyrrolidin-2-one
SMILESCN1CCCC1=O.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H14F3N3O2S.C5H9NO/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;1-6-4-2-3-5(6)7/h2-10H,1H3,(H2,21,24,25);2-4H2,1H3
InChIKeyAAQYINDQBRWDCF-UHFFFAOYSA-N
XLogP3.75
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Celecoxib
CID 2662
2,5-Dimethylcelecoxib
CID 11545682
Desmethyl Celecoxib
CID 6426663
4-[4-(2-Acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
CID 122184933
4-[4-[2-Acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
CID 122184934
4-[4-[2-Acetyl-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
CID 122184936
4-[4-[2-Acetyl-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
CID 122184937
4-[5-(4-Dimethylamino-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9822818
4-(3-Difluoromethyl-5-phenyl-pyrazol-1-yl)-benzenesulfonamide
CID 9841276
4-(3-Difluoromethyl-5-p-tolyl-pyrazol-1-yl)-benzenesulfonamide
CID 9885354
4-[5-(4-Ethyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9908677
2-Methyl-Celecoxib
CID 10069246

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-methylpyrrolidin-2-one?
The IUPAC name of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-methylpyrrolidin-2-one (CID 86605546) is 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-methylpyrrolidin-2-one.
What is the SMILES notation for 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-methylpyrrolidin-2-one?
The canonical SMILES for 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-methylpyrrolidin-2-one is CN1CCCC1=O.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-methylpyrrolidin-2-one?
The InChIKey is AAQYINDQBRWDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S.C5H9NO/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;1-6-4-2-3-5(6)7/h2-10H,1H3,(H2,21,24,25);2-4H2,1H3.
What are the key properties of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-methylpyrrolidin-2-one?
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-methylpyrrolidin-2-one has a molecular weight of 480.51 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-methylpyrrolidin-2-one is sourced from PubChem (CID 86605546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).