N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide

C21H16F3N3O2S2 — CID 67174038

IUPACN-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccccc1-n1nc(-c2cccs2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16F3N3O2S2/c1-14-5-2-3-6-18(14)27-20(13-17(25-27)19-7-4-12-30-19)26-31(28,29)16-10-8-15(9-11-16)21(22,23)24/h2-13,26H,1H3
InChIKeyWAXLXZBOHJJETK-UHFFFAOYSA-N
MW463.51 g/mol
LogP5.73
Rot. Bonds5

About N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide

N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 67174038) has the molecular formula C21H16F3N3O2S2 and a molecular weight of 463.51 g/mol. Its IUPAC name is N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID67174038
Molecular FormulaC21H16F3N3O2S2
Molecular Weight463.51 g/mol
Exact Mass463.06
IUPAC NameN-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccccc1-n1nc(-c2cccs2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16F3N3O2S2/c1-14-5-2-3-6-18(14)27-20(13-17(25-27)19-7-4-12-30-19)26-31(28,29)16-10-8-15(9-11-16)21(22,23)24/h2-13,26H,1H3
InChIKeyWAXLXZBOHJJETK-UHFFFAOYSA-N
XLogP5.73
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Fluoro-N-[1-(4-fluorophenyl)-3-(2-thienyl)-1H-pyrazol-5-YL]benzenesulfonamide
CID 2742752
N-[1-(4-Fluorophenyl)-3-(2-thienyl)-1H-pyrazol-5-YL]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2742759
5-[5-(3-Methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole
CID 59632565
3-methyl-1-{4-[4-(propan-2-yl)benzenesulfonyl]phenyl}-1H-pyrazol-5-amine
CID 2411018
1-[4-(4-ethylbenzenesulfonyl)phenyl]-3-methyl-1H-pyrazol-5-amine
CID 2411008
N-[4-(5-Amino-1-p-tolyl-1H-pyrazol-3-yl)-phenyl]-4-trifluoromethyl-benzenesulfonamide
CID 44312968
4-methyl-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 778683
1-phenyl-3-(thiophen-3-yl)-1H-pyrazol-5-amine
CID 43158972
3-methyl-1-[4-(4-methylbenzenesulfonyl)phenyl]-1H-pyrazol-5-amine
CID 2410974
4-tert-butyl-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzenesulfonamide
CID 172441814
4-tert-butyl-N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzenesulfonamide
CID 172443206
4-tert-butyl-N-[2-[3-(trifluoromethyl)phenyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzenesulfonamide
CID 172444338

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide (CID 67174038) is N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide is Cc1ccccc1-n1nc(-c2cccs2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WAXLXZBOHJJETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2S2/c1-14-5-2-3-6-18(14)27-20(13-17(25-27)19-7-4-12-30-19)26-31(28,29)16-10-8-15(9-11-16)21(22,23)24/h2-13,26H,1H3.
What are the key properties of N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide?
N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 463.51 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67174038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).