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

C21H21F3N2O3S2 — CID 19355659

IUPAC3-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol
SMILESCSc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(CCCO)c2C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O3S2/c1-30-16-8-4-14(5-9-16)18-19(15-6-10-17(11-7-15)31(2,28)29)25-26(12-3-13-27)20(18)21(22,23)24/h4-11,27H,3,12-13H2,1-2H3
InChIKeyBOQTWKXMMJUKTH-UHFFFAOYSA-N
MW470.54 g/mol
LogP4.74
Rot. Bonds7

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

3-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol (PubChem CID 19355659) has the molecular formula C21H21F3N2O3S2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 3-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol
PubChem CID19355659
Molecular FormulaC21H21F3N2O3S2
Molecular Weight470.54 g/mol
Exact Mass470.09
IUPAC Name3-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol
SMILESCSc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(CCCO)c2C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O3S2/c1-30-16-8-4-14(5-9-16)18-19(15-6-10-17(11-7-15)31(2,28)29)25-26(12-3-13-27)20(18)21(22,23)24/h4-11,27H,3,12-13H2,1-2H3
InChIKeyBOQTWKXMMJUKTH-UHFFFAOYSA-N
XLogP4.74
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol (CID 19355659) is 3-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol is CSc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(CCCO)c2C(F)(F)F)cc1.
What is the InChIKey of 3-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol?
The InChIKey is BOQTWKXMMJUKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S2/c1-30-16-8-4-14(5-9-16)18-19(15-6-10-17(11-7-15)31(2,28)29)25-26(12-3-13-27)20(18)21(22,23)24/h4-11,27H,3,12-13H2,1-2H3.
What are the key properties of 3-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol?
3-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol has a molecular weight of 470.54 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol is sourced from PubChem (CID 19355659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).