1-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole

C31H31F3N2O4S2 — CID 126744641

IUPAC1-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
SMILESCOc1ccc(CSc2cc(C3CC(C)(S(=O)(=O)c4cccc(C(F)(F)F)c4)CCO3)n(Cc3ccccc3)n2)cc1
InChIInChI=1S/C31H31F3N2O4S2/c1-30(42(37,38)26-10-6-9-24(17-26)31(32,33)34)15-16-40-28(19-30)27-18-29(35-36(27)20-22-7-4-3-5-8-22)41-21-23-11-13-25(39-2)14-12-23/h3-14,17-18,28H,15-16,19-21H2,1-2H3
InChIKeyVEPVGYZBOCTVFO-UHFFFAOYSA-N
MW616.73 g/mol
LogP7.34
Rot. Bonds9

About 1-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole

1-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole (PubChem CID 126744641) has the molecular formula C31H31F3N2O4S2 and a molecular weight of 616.73 g/mol. Its IUPAC name is 1-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole.

Molecular Properties

Compound Name1-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
PubChem CID126744641
Molecular FormulaC31H31F3N2O4S2
Molecular Weight616.73 g/mol
Exact Mass616.17
IUPAC Name1-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
SMILESCOc1ccc(CSc2cc(C3CC(C)(S(=O)(=O)c4cccc(C(F)(F)F)c4)CCO3)n(Cc3ccccc3)n2)cc1
InChIInChI=1S/C31H31F3N2O4S2/c1-30(42(37,38)26-10-6-9-24(17-26)31(32,33)34)15-16-40-28(19-30)27-18-29(35-36(27)20-22-7-4-3-5-8-22)41-21-23-11-13-25(39-2)14-12-23/h3-14,17-18,28H,15-16,19-21H2,1-2H3
InChIKeyVEPVGYZBOCTVFO-UHFFFAOYSA-N
XLogP7.34
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]acetonitrile
CID 126744644
2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate
CID 126744620
[1-(2-hydroxyethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]methanesulfinic acid
CID 135353552
2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 126744217
2-methyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-5-one
CID 118434295
1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole
CID 126744295
3-bromo-1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfanyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;1-(methoxymethyl)-3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole;5-methylsulfonyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2H-pyrrole
CID 160890566
[3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate
CID 174834109
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 129023668
[2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinic acid
CID 175304563
3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434247
1-butyl-5-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole
CID 126764384

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The IUPAC name of 1-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole (CID 126744641) is 1-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole.
What is the SMILES notation for 1-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The canonical SMILES for 1-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole is COc1ccc(CSc2cc(C3CC(C)(S(=O)(=O)c4cccc(C(F)(F)F)c4)CCO3)n(Cc3ccccc3)n2)cc1.
What is the InChIKey of 1-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The InChIKey is VEPVGYZBOCTVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2O4S2/c1-30(42(37,38)26-10-6-9-24(17-26)31(32,33)34)15-16-40-28(19-30)27-18-29(35-36(27)20-22-7-4-3-5-8-22)41-21-23-11-13-25(39-2)14-12-23/h3-14,17-18,28H,15-16,19-21H2,1-2H3.
What are the key properties of 1-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
1-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole has a molecular weight of 616.73 g/mol, XLogP of 7.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole is sourced from PubChem (CID 126744641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).