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

C23H18F4N2O2S — CID 118855467

IUPAC5-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H18F4N2O2S/c1-32(30,31)20-12-10-19(11-13-20)29-22(16-2-6-17(7-3-16)23(25,26)27)14-21(28-29)15-4-8-18(24)9-5-15/h2-13,22H,14H2,1H3
InChIKeyFFTNYIAFMNMIPY-UHFFFAOYSA-N
MW462.47 g/mol
LogP5.60
Rot. Bonds4

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

5-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole (PubChem CID 118855467) has the molecular formula C23H18F4N2O2S and a molecular weight of 462.47 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
PubChem CID118855467
Molecular FormulaC23H18F4N2O2S
Molecular Weight462.47 g/mol
Exact Mass462.10
IUPAC Name5-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H18F4N2O2S/c1-32(30,31)20-12-10-19(11-13-20)29-22(16-2-6-17(7-3-16)23(25,26)27)14-21(28-29)15-4-8-18(24)9-5-15/h2-13,22H,14H2,1H3
InChIKeyFFTNYIAFMNMIPY-UHFFFAOYSA-N
XLogP5.60
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
The IUPAC name of 5-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole (CID 118855467) is 5-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole.
What is the SMILES notation for 5-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
The canonical SMILES for 5-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole is CS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)CC2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
The InChIKey is FFTNYIAFMNMIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N2O2S/c1-32(30,31)20-12-10-19(11-13-20)29-22(16-2-6-17(7-3-16)23(25,26)27)14-21(28-29)15-4-8-18(24)9-5-15/h2-13,22H,14H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
5-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole has a molecular weight of 462.47 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole is sourced from PubChem (CID 118855467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).