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

C23H17F5N2O2S — CID 118855468

IUPAC5-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(N2N=C(c3ccc(F)c(F)c3)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H17F5N2O2S/c1-33(31,32)18-9-7-17(8-10-18)30-22(14-2-5-16(6-3-14)23(26,27)28)13-21(29-30)15-4-11-19(24)20(25)12-15/h2-12,22H,13H2,1H3
InChIKeyOEYZTYSZBCPQIN-UHFFFAOYSA-N
MW480.46 g/mol
LogP5.74
Rot. Bonds4

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

5-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole (PubChem CID 118855468) has the molecular formula C23H17F5N2O2S and a molecular weight of 480.46 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
PubChem CID118855468
Molecular FormulaC23H17F5N2O2S
Molecular Weight480.46 g/mol
Exact Mass480.09
IUPAC Name5-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(N2N=C(c3ccc(F)c(F)c3)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H17F5N2O2S/c1-33(31,32)18-9-7-17(8-10-18)30-22(14-2-5-16(6-3-14)23(26,27)28)13-21(29-30)15-4-11-19(24)20(25)12-15/h2-12,22H,13H2,1H3
InChIKeyOEYZTYSZBCPQIN-UHFFFAOYSA-N
XLogP5.74
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.46
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
The IUPAC name of 5-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole (CID 118855468) is 5-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole.
What is the SMILES notation for 5-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
The canonical SMILES for 5-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole is CS(=O)(=O)c1ccc(N2N=C(c3ccc(F)c(F)c3)CC2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 5-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
The InChIKey is OEYZTYSZBCPQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N2O2S/c1-33(31,32)18-9-7-17(8-10-18)30-22(14-2-5-16(6-3-14)23(26,27)28)13-21(29-30)15-4-11-19(24)20(25)12-15/h2-12,22H,13H2,1H3.
What are the key properties of 5-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
5-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole has a molecular weight of 480.46 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole is sourced from PubChem (CID 118855468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).