3-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C20H20F4N4O2S — CID 67663258

IUPAC3-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCN(CC)c1ccc(-c2cc(C(F)(F)F)nn2-c2cccc(S(N)(=O)=O)c2)cc1F
InChIInChI=1S/C20H20F4N4O2S/c1-3-27(4-2)17-9-8-13(10-16(17)21)18-12-19(20(22,23)24)26-28(18)14-6-5-7-15(11-14)31(25,29)30/h5-12H,3-4H2,1-2H3,(H2,25,29,30)
InChIKeyUMFOPRSVNMRCSI-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.19
Rot. Bonds6

About 3-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

3-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 67663258) has the molecular formula C20H20F4N4O2S and a molecular weight of 456.47 g/mol. Its IUPAC name is 3-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID67663258
Molecular FormulaC20H20F4N4O2S
Molecular Weight456.47 g/mol
Exact Mass456.12
IUPAC Name3-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCN(CC)c1ccc(-c2cc(C(F)(F)F)nn2-c2cccc(S(N)(=O)=O)c2)cc1F
InChIInChI=1S/C20H20F4N4O2S/c1-3-27(4-2)17-9-8-13(10-16(17)21)18-12-19(20(22,23)24)26-28(18)14-6-5-7-15(11-14)31(25,29)30/h5-12H,3-4H2,1-2H3,(H2,25,29,30)
InChIKeyUMFOPRSVNMRCSI-UHFFFAOYSA-N
XLogP4.19
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67677650
4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315604
5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole
CID 22745619
4-[5-(4-hydroxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 135848006
3-fluoro-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10894617
4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10096122
4-[5-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315448
sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate
CID 173010956
4-[5-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide
CID 22316830
N-[5-[4-[ethyl(methyl)amino]-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67662239
4-[5-[4-chloro-3-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315609
4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10201726

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 3-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 67663258) is 3-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 3-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CCN(CC)c1ccc(-c2cc(C(F)(F)F)nn2-c2cccc(S(N)(=O)=O)c2)cc1F.
What is the InChIKey of 3-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is UMFOPRSVNMRCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O2S/c1-3-27(4-2)17-9-8-13(10-16(17)21)18-12-19(20(22,23)24)26-28(18)14-6-5-7-15(11-14)31(25,29)30/h5-12H,3-4H2,1-2H3,(H2,25,29,30).
What are the key properties of 3-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
3-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 456.47 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 67663258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).