4-[5-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide

C23H20F3N3O2S — CID 118855470

IUPAC4-[5-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C23H20F3N3O2S/c1-15-2-4-16(5-3-15)21-14-22(17-6-8-18(9-7-17)23(24,25)26)29(28-21)19-10-12-20(13-11-19)32(27,30)31/h2-13,22H,14H2,1H3,(H2,27,30,31)
InChIKeyHDAXXPOZPOVORK-UHFFFAOYSA-N
MW459.49 g/mol
LogP5.02
Rot. Bonds4

About 4-[5-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide

4-[5-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 118855470) has the molecular formula C23H20F3N3O2S and a molecular weight of 459.49 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID118855470
Molecular FormulaC23H20F3N3O2S
Molecular Weight459.49 g/mol
Exact Mass459.12
IUPAC Name4-[5-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C23H20F3N3O2S/c1-15-2-4-16(5-3-15)21-14-22(17-6-8-18(9-7-17)23(24,25)26)29(28-21)19-10-12-20(13-11-19)32(27,30)31/h2-13,22H,14H2,1H3,(H2,27,30,31)
InChIKeyHDAXXPOZPOVORK-UHFFFAOYSA-N
XLogP5.02
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Enflicoxib
CID 9953093
4-(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonamide
CID 2837695
3-(4-Methylsulfonylphenyl)-2,5-diphenyl-3,4-dihydropyrazole
CID 12581132
4-[3-(3-Bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 44143703
4-(3,5-Diphenyl-4,5-dihydro-pyrazol-1-YL)-benzenesulfonic acid
CID 2837484
1-(4-Methanesulfonylphenyl)-3-(p-tolyl)-5-(4-trifluoromethylphenyl)-4,5-dihydro-1H-pyrazole (14b)
CID 118855464
3-(4-Fluorophenyl)-1-(4-Methanesulfonylphenyl)-5-(4-trifluoromethyl-phenyl)-4,5-dihydro-1H-pyrazole (14e)
CID 118855467
3-(3,4-Difluoroluorophenyl)-1-(4-methanesulfonylphenyl)-5-(4-trifluoromethyl-phenyl)-4,5-dihydro-1H-pyrazole (14f)
CID 118855468
1-(4-Aminosulfonylphenyl)-3-(4-fluorophenyl)-5-(4-trifluoromethyl-phenyl)-4,5-dihydro-1H-pyrazole (14k)
CID 118855473
1-(4-Aminosulfonylphenyl)-3-(3,4-difluorophenyl)-5-(4-trifluoromethyl-phenyl)-4,5-dihydro-1H-pyrazole (14l)
CID 118855474
1-(4-Aminosulfonylphenyl)-3-(p-tolyl)-5-(4-trifluoromethylphenyl)-1H-pyrazole (15h)
CID 118855482
1-(4-Aminosulfonylphenyl)-5-(4-fluorophenyl)-3-(4-methanesulfonylaminophenyl)-4,5-dihydro-1H-pyrazole (6d)
CID 126842654

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 118855470) is 4-[5-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide is Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(C(F)(F)F)cc3)C2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is HDAXXPOZPOVORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2S/c1-15-2-4-16(5-3-15)21-14-22(17-6-8-18(9-7-17)23(24,25)26)29(28-21)19-10-12-20(13-11-19)32(27,30)31/h2-13,22H,14H2,1H3,(H2,27,30,31).
What are the key properties of 4-[5-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[5-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 459.49 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 118855470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).