1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydro-2H-thiopyrano[4,3-c]pyrazole

C24H22F6N2S — CID 54115286

IUPAC1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydro-2H-thiopyrano[4,3-c]pyrazole
SMILESCC(C)N1NC(c2cccc(C(F)(F)F)c2)C2=C1C(=Cc1cccc(C(F)(F)F)c1)CSC2
InChIInChI=1S/C24H22F6N2S/c1-14(2)32-22-17(9-15-5-3-7-18(10-15)23(25,26)27)12-33-13-20(22)21(31-32)16-6-4-8-19(11-16)24(28,29)30/h3-11,14,21,31H,12-13H2,1-2H3
InChIKeyNJXOGWMXIJYSEF-UHFFFAOYSA-N
MW484.51 g/mol
LogP7.08
Rot. Bonds3

About 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydro-2H-thiopyrano[4,3-c]pyrazole

1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydro-2H-thiopyrano[4,3-c]pyrazole (PubChem CID 54115286) has the molecular formula C24H22F6N2S and a molecular weight of 484.51 g/mol. Its IUPAC name is 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydro-2H-thiopyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydro-2H-thiopyrano[4,3-c]pyrazole
PubChem CID54115286
Molecular FormulaC24H22F6N2S
Molecular Weight484.51 g/mol
Exact Mass484.14
IUPAC Name1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydro-2H-thiopyrano[4,3-c]pyrazole
SMILESCC(C)N1NC(c2cccc(C(F)(F)F)c2)C2=C1C(=Cc1cccc(C(F)(F)F)c1)CSC2
InChIInChI=1S/C24H22F6N2S/c1-14(2)32-22-17(9-15-5-3-7-18(10-15)23(25,26)27)12-33-13-20(22)21(31-32)16-6-4-8-19(11-16)24(28,29)30/h3-11,14,21,31H,12-13H2,1-2H3
InChIKeyNJXOGWMXIJYSEF-UHFFFAOYSA-N
XLogP7.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]pyrrolidine
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CID 86733928
3-[[3-(trifluoromethyl)phenyl]methylidene]pyrrolidine
CID 79880639
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CID 129367454
1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 90179148
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CID 12509713
(3E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydro-2H-thiopyrano[4,3-c]pyrazole?
The IUPAC name of 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydro-2H-thiopyrano[4,3-c]pyrazole (CID 54115286) is 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydro-2H-thiopyrano[4,3-c]pyrazole.
What is the SMILES notation for 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydro-2H-thiopyrano[4,3-c]pyrazole?
The canonical SMILES for 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydro-2H-thiopyrano[4,3-c]pyrazole is CC(C)N1NC(c2cccc(C(F)(F)F)c2)C2=C1C(=Cc1cccc(C(F)(F)F)c1)CSC2.
What is the InChIKey of 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydro-2H-thiopyrano[4,3-c]pyrazole?
The InChIKey is NJXOGWMXIJYSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N2S/c1-14(2)32-22-17(9-15-5-3-7-18(10-15)23(25,26)27)12-33-13-20(22)21(31-32)16-6-4-8-19(11-16)24(28,29)30/h3-11,14,21,31H,12-13H2,1-2H3.
What are the key properties of 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydro-2H-thiopyrano[4,3-c]pyrazole?
1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydro-2H-thiopyrano[4,3-c]pyrazole has a molecular weight of 484.51 g/mol, XLogP of 7.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydro-2H-thiopyrano[4,3-c]pyrazole is sourced from PubChem (CID 54115286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).