2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]sulfanyl-5-(trifluoromethyl)pyridine

C18H16F3N3O2S2 — CID 2745231

IUPAC2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]sulfanyl-5-(trifluoromethyl)pyridine
SMILESCc1ccc(S(=O)(=O)n2nc(C)c(Sc3ccc(C(F)(F)F)cn3)c2C)cc1
InChIInChI=1S/C18H16F3N3O2S2/c1-11-4-7-15(8-5-11)28(25,26)24-13(3)17(12(2)23-24)27-16-9-6-14(10-22-16)18(19,20)21/h4-10H,1-3H3
InChIKeySXUPYVFAWIYPQT-UHFFFAOYSA-N
MW427.47 g/mol
LogP4.61
Rot. Bonds4

About 2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]sulfanyl-5-(trifluoromethyl)pyridine

2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]sulfanyl-5-(trifluoromethyl)pyridine (PubChem CID 2745231) has the molecular formula C18H16F3N3O2S2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]sulfanyl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]sulfanyl-5-(trifluoromethyl)pyridine
PubChem CID2745231
Molecular FormulaC18H16F3N3O2S2
Molecular Weight427.47 g/mol
Exact Mass427.06
IUPAC Name2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]sulfanyl-5-(trifluoromethyl)pyridine
SMILESCc1ccc(S(=O)(=O)n2nc(C)c(Sc3ccc(C(F)(F)F)cn3)c2C)cc1
InChIInChI=1S/C18H16F3N3O2S2/c1-11-4-7-15(8-5-11)28(25,26)24-13(3)17(12(2)23-24)27-16-9-6-14(10-22-16)18(19,20)21/h4-10H,1-3H3
InChIKeySXUPYVFAWIYPQT-UHFFFAOYSA-N
XLogP4.61
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]sulfanyl-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]sulfanyl-5-(trifluoromethyl)pyridine (CID 2745231) is 2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]sulfanyl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]sulfanyl-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]sulfanyl-5-(trifluoromethyl)pyridine is Cc1ccc(S(=O)(=O)n2nc(C)c(Sc3ccc(C(F)(F)F)cn3)c2C)cc1.
What is the InChIKey of 2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]sulfanyl-5-(trifluoromethyl)pyridine?
The InChIKey is SXUPYVFAWIYPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S2/c1-11-4-7-15(8-5-11)28(25,26)24-13(3)17(12(2)23-24)27-16-9-6-14(10-22-16)18(19,20)21/h4-10H,1-3H3.
What are the key properties of 2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]sulfanyl-5-(trifluoromethyl)pyridine?
2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]sulfanyl-5-(trifluoromethyl)pyridine has a molecular weight of 427.47 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]sulfanyl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 2745231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).