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

C20H19F3N2O3S — CID 19356014

IUPAC3-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol
SMILESCS(=O)(=O)c1ccc(-c2nn(CCCO)c(C(F)(F)F)c2-c2ccccc2)cc1
InChIInChI=1S/C20H19F3N2O3S/c1-29(27,28)16-10-8-15(9-11-16)18-17(14-6-3-2-4-7-14)19(20(21,22)23)25(24-18)12-5-13-26/h2-4,6-11,26H,5,12-13H2,1H3
InChIKeyVBLJXTOOCUSUMK-UHFFFAOYSA-N
MW424.44 g/mol
LogP4.02
Rot. Bonds6

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

3-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol (PubChem CID 19356014) has the molecular formula C20H19F3N2O3S and a molecular weight of 424.44 g/mol. Its IUPAC name is 3-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol
PubChem CID19356014
Molecular FormulaC20H19F3N2O3S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC Name3-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol
SMILESCS(=O)(=O)c1ccc(-c2nn(CCCO)c(C(F)(F)F)c2-c2ccccc2)cc1
InChIInChI=1S/C20H19F3N2O3S/c1-29(27,28)16-10-8-15(9-11-16)18-17(14-6-3-2-4-7-14)19(20(21,22)23)25(24-18)12-5-13-26/h2-4,6-11,26H,5,12-13H2,1H3
InChIKeyVBLJXTOOCUSUMK-UHFFFAOYSA-N
XLogP4.02
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol?
The IUPAC name of 3-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol (CID 19356014) is 3-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol is CS(=O)(=O)c1ccc(-c2nn(CCCO)c(C(F)(F)F)c2-c2ccccc2)cc1.
What is the InChIKey of 3-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol?
The InChIKey is VBLJXTOOCUSUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3S/c1-29(27,28)16-10-8-15(9-11-16)18-17(14-6-3-2-4-7-14)19(20(21,22)23)25(24-18)12-5-13-26/h2-4,6-11,26H,5,12-13H2,1H3.
What are the key properties of 3-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol?
3-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol has a molecular weight of 424.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol is sourced from PubChem (CID 19356014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).