2-[1-(2-chlorophenyl)-5-[4-[3-(trifluoromethylsulfonylmethyl)phenyl]phenyl]pyrazol-3-yl]propan-2-ol

C26H22ClF3N2O3S — CID 59631871

IUPAC2-[1-(2-chlorophenyl)-5-[4-[3-(trifluoromethylsulfonylmethyl)phenyl]phenyl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1cc(-c2ccc(-c3cccc(CS(=O)(=O)C(F)(F)F)c3)cc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C26H22ClF3N2O3S/c1-25(2,33)24-15-23(32(31-24)22-9-4-3-8-21(22)27)19-12-10-18(11-13-19)20-7-5-6-17(14-20)16-36(34,35)26(28,29)30/h3-15,33H,16H2,1-2H3
InChIKeyHYOROFBSFOFGNG-UHFFFAOYSA-N
MW534.99 g/mol
LogP6.52
Rot. Bonds6

About 2-[1-(2-chlorophenyl)-5-[4-[3-(trifluoromethylsulfonylmethyl)phenyl]phenyl]pyrazol-3-yl]propan-2-ol

2-[1-(2-chlorophenyl)-5-[4-[3-(trifluoromethylsulfonylmethyl)phenyl]phenyl]pyrazol-3-yl]propan-2-ol (PubChem CID 59631871) has the molecular formula C26H22ClF3N2O3S and a molecular weight of 534.99 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-[4-[3-(trifluoromethylsulfonylmethyl)phenyl]phenyl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-[4-[3-(trifluoromethylsulfonylmethyl)phenyl]phenyl]pyrazol-3-yl]propan-2-ol
PubChem CID59631871
Molecular FormulaC26H22ClF3N2O3S
Molecular Weight534.99 g/mol
Exact Mass534.10
IUPAC Name2-[1-(2-chlorophenyl)-5-[4-[3-(trifluoromethylsulfonylmethyl)phenyl]phenyl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1cc(-c2ccc(-c3cccc(CS(=O)(=O)C(F)(F)F)c3)cc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C26H22ClF3N2O3S/c1-25(2,33)24-15-23(32(31-24)22-9-4-3-8-21(22)27)19-12-10-18(11-13-19)20-7-5-6-17(14-20)16-36(34,35)26(28,29)30/h3-15,33H,16H2,1-2H3
InChIKeyHYOROFBSFOFGNG-UHFFFAOYSA-N
XLogP6.52
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.99
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-[4-[3-(trifluoromethylsulfonylmethyl)phenyl]phenyl]pyrazol-3-yl]propan-2-ol?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-[4-[3-(trifluoromethylsulfonylmethyl)phenyl]phenyl]pyrazol-3-yl]propan-2-ol (CID 59631871) is 2-[1-(2-chlorophenyl)-5-[4-[3-(trifluoromethylsulfonylmethyl)phenyl]phenyl]pyrazol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-[4-[3-(trifluoromethylsulfonylmethyl)phenyl]phenyl]pyrazol-3-yl]propan-2-ol?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-[4-[3-(trifluoromethylsulfonylmethyl)phenyl]phenyl]pyrazol-3-yl]propan-2-ol is CC(C)(O)c1cc(-c2ccc(-c3cccc(CS(=O)(=O)C(F)(F)F)c3)cc2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-[4-[3-(trifluoromethylsulfonylmethyl)phenyl]phenyl]pyrazol-3-yl]propan-2-ol?
The InChIKey is HYOROFBSFOFGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O3S/c1-25(2,33)24-15-23(32(31-24)22-9-4-3-8-21(22)27)19-12-10-18(11-13-19)20-7-5-6-17(14-20)16-36(34,35)26(28,29)30/h3-15,33H,16H2,1-2H3.
What are the key properties of 2-[1-(2-chlorophenyl)-5-[4-[3-(trifluoromethylsulfonylmethyl)phenyl]phenyl]pyrazol-3-yl]propan-2-ol?
2-[1-(2-chlorophenyl)-5-[4-[3-(trifluoromethylsulfonylmethyl)phenyl]phenyl]pyrazol-3-yl]propan-2-ol has a molecular weight of 534.99 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-[4-[3-(trifluoromethylsulfonylmethyl)phenyl]phenyl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 59631871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).