4-(5-methylsulfonylthiophen-2-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline

C18H12F3N3O2S2 — CID 22031984

IUPAC4-(5-methylsulfonylthiophen-2-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
SMILESCS(=O)(=O)c1ccc(-c2ccnc3ccc(-c4cn[nH]c4C(F)(F)F)cc23)s1
InChIInChI=1S/C18H12F3N3O2S2/c1-28(25,26)16-5-4-15(27-16)11-6-7-22-14-3-2-10(8-12(11)14)13-9-23-24-17(13)18(19,20)21/h2-9H,1H3,(H,23,24)
InChIKeyFZDHTANJGWXXGG-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.78
Rot. Bonds3

About 4-(5-methylsulfonylthiophen-2-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline

4-(5-methylsulfonylthiophen-2-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline (PubChem CID 22031984) has the molecular formula C18H12F3N3O2S2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 4-(5-methylsulfonylthiophen-2-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline.

Molecular Properties

Compound Name4-(5-methylsulfonylthiophen-2-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
PubChem CID22031984
Molecular FormulaC18H12F3N3O2S2
Molecular Weight423.44 g/mol
Exact Mass423.03
IUPAC Name4-(5-methylsulfonylthiophen-2-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
SMILESCS(=O)(=O)c1ccc(-c2ccnc3ccc(-c4cn[nH]c4C(F)(F)F)cc23)s1
InChIInChI=1S/C18H12F3N3O2S2/c1-28(25,26)16-5-4-15(27-16)11-6-7-22-14-3-2-10(8-12(11)14)13-9-23-24-17(13)18(19,20)21/h2-9H,1H3,(H,23,24)
InChIKeyFZDHTANJGWXXGG-UHFFFAOYSA-N
XLogP4.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylsulfonylthiophen-2-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline?
The IUPAC name of 4-(5-methylsulfonylthiophen-2-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline (CID 22031984) is 4-(5-methylsulfonylthiophen-2-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline.
What is the SMILES notation for 4-(5-methylsulfonylthiophen-2-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline?
The canonical SMILES for 4-(5-methylsulfonylthiophen-2-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline is CS(=O)(=O)c1ccc(-c2ccnc3ccc(-c4cn[nH]c4C(F)(F)F)cc23)s1.
What is the InChIKey of 4-(5-methylsulfonylthiophen-2-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline?
The InChIKey is FZDHTANJGWXXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2S2/c1-28(25,26)16-5-4-15(27-16)11-6-7-22-14-3-2-10(8-12(11)14)13-9-23-24-17(13)18(19,20)21/h2-9H,1H3,(H,23,24).
What are the key properties of 4-(5-methylsulfonylthiophen-2-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline?
4-(5-methylsulfonylthiophen-2-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline has a molecular weight of 423.44 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylsulfonylthiophen-2-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline is sourced from PubChem (CID 22031984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).