5-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole

C24H21F3N2O2S — CID 118855464

IUPAC5-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
SMILESCc1ccc(C2=NN(c3ccc(S(C)(=O)=O)cc3)C(c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C24H21F3N2O2S/c1-16-3-5-17(6-4-16)22-15-23(18-7-9-19(10-8-18)24(25,26)27)29(28-22)20-11-13-21(14-12-20)32(2,30)31/h3-14,23H,15H2,1-2H3
InChIKeySRUOXZOWLQSHDQ-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.77
Rot. Bonds4

About 5-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole

5-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole (PubChem CID 118855464) has the molecular formula C24H21F3N2O2S and a molecular weight of 458.51 g/mol. Its IUPAC name is 5-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
PubChem CID118855464
Molecular FormulaC24H21F3N2O2S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC Name5-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
SMILESCc1ccc(C2=NN(c3ccc(S(C)(=O)=O)cc3)C(c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C24H21F3N2O2S/c1-16-3-5-17(6-4-16)22-15-23(18-7-9-19(10-8-18)24(25,26)27)29(28-22)20-11-13-21(14-12-20)32(2,30)31/h3-14,23H,15H2,1-2H3
InChIKeySRUOXZOWLQSHDQ-UHFFFAOYSA-N
XLogP5.77
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.77
H-Bond Donors ≤ 50
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
3-(4-Methylsulfanylphenyl)-2,5-diphenyl-3,4-dihydropyrazole
CID 12581135
4-(3,5-Diphenyl-4,5-dihydro-pyrazol-1-YL)-benzenesulfonic acid
CID 2837484
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-(p-tolyl)-5-(4-trifluoromethylphenyl)-4,5-dihydro-1H-pyrazole (14h)
CID 118855470
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-Methanesulfonylphenyl)-3-(p-tolyl)-5-(4-trifluoromethylphenyl)-1H-pyrazole (15b)
CID 118855476
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 5-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
The IUPAC name of 5-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole (CID 118855464) is 5-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole.
What is the SMILES notation for 5-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
The canonical SMILES for 5-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole is Cc1ccc(C2=NN(c3ccc(S(C)(=O)=O)cc3)C(c3ccc(C(F)(F)F)cc3)C2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
The InChIKey is SRUOXZOWLQSHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O2S/c1-16-3-5-17(6-4-16)22-15-23(18-7-9-19(10-8-18)24(25,26)27)29(28-22)20-11-13-21(14-12-20)32(2,30)31/h3-14,23H,15H2,1-2H3.
What are the key properties of 5-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
5-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole has a molecular weight of 458.51 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole is sourced from PubChem (CID 118855464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).