4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenol

C23H17F3N2O3S — CID 15233419

IUPAC4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenol
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccc(O)cc3)c(C(F)(F)F)nn2-c2ccccc2)cc1
InChIInChI=1S/C23H17F3N2O3S/c1-32(30,31)19-13-9-16(10-14-19)21-20(15-7-11-18(29)12-8-15)22(23(24,25)26)27-28(21)17-5-3-2-4-6-17/h2-14,29H,1H3
InChIKeyOQGMSPDSTYLPJC-UHFFFAOYSA-N
MW458.46 g/mol
LogP5.33
Rot. Bonds4

About 4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenol

4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenol (PubChem CID 15233419) has the molecular formula C23H17F3N2O3S and a molecular weight of 458.46 g/mol. Its IUPAC name is 4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenol.

Molecular Properties

Compound Name4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenol
PubChem CID15233419
Molecular FormulaC23H17F3N2O3S
Molecular Weight458.46 g/mol
Exact Mass458.09
IUPAC Name4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenol
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccc(O)cc3)c(C(F)(F)F)nn2-c2ccccc2)cc1
InChIInChI=1S/C23H17F3N2O3S/c1-32(30,31)19-13-9-16(10-14-19)21-20(15-7-11-18(29)12-8-15)22(23(24,25)26)27-28(21)17-5-3-2-4-6-17/h2-14,29H,1H3
InChIKeyOQGMSPDSTYLPJC-UHFFFAOYSA-N
XLogP5.33
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenol?
The IUPAC name of 4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenol (CID 15233419) is 4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenol.
What is the SMILES notation for 4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenol?
The canonical SMILES for 4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenol is CS(=O)(=O)c1ccc(-c2c(-c3ccc(O)cc3)c(C(F)(F)F)nn2-c2ccccc2)cc1.
What is the InChIKey of 4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenol?
The InChIKey is OQGMSPDSTYLPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3S/c1-32(30,31)19-13-9-16(10-14-19)21-20(15-7-11-18(29)12-8-15)22(23(24,25)26)27-28(21)17-5-3-2-4-6-17/h2-14,29H,1H3.
What are the key properties of 4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenol?
4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenol has a molecular weight of 458.46 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenol is sourced from PubChem (CID 15233419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).