3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-2,3,3a,4-tetrahydrothiopyrano[4,3-c]pyrazole 5,5-dioxide

C21H16F6N2O2S — CID 86733928

IUPAC3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-2,3,3a,4-tetrahydrothiopyrano[4,3-c]pyrazole 5,5-dioxide
SMILESO=S1(=O)CC(=Cc2cccc(C(F)(F)F)c2)C2=NNC(c3cccc(C(F)(F)F)c3)C2C1
InChIInChI=1S/C21H16F6N2O2S/c22-20(23,24)15-5-1-3-12(8-15)7-14-10-32(30,31)11-17-18(28-29-19(14)17)13-4-2-6-16(9-13)21(25,26)27/h1-9,17-18,28H,10-11H2
InChIKeyFNIHJQBMMIOBCO-UHFFFAOYSA-N
MW474.43 g/mol
LogP4.85
Rot. Bonds2

About 3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-2,3,3a,4-tetrahydrothiopyrano[4,3-c]pyrazole 5,5-dioxide

3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-2,3,3a,4-tetrahydrothiopyrano[4,3-c]pyrazole 5,5-dioxide (PubChem CID 86733928) has the molecular formula C21H16F6N2O2S and a molecular weight of 474.43 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-2,3,3a,4-tetrahydrothiopyrano[4,3-c]pyrazole 5,5-dioxide.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-2,3,3a,4-tetrahydrothiopyrano[4,3-c]pyrazole 5,5-dioxide
PubChem CID86733928
Molecular FormulaC21H16F6N2O2S
Molecular Weight474.43 g/mol
Exact Mass474.08
IUPAC Name3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-2,3,3a,4-tetrahydrothiopyrano[4,3-c]pyrazole 5,5-dioxide
SMILESO=S1(=O)CC(=Cc2cccc(C(F)(F)F)c2)C2=NNC(c3cccc(C(F)(F)F)c3)C2C1
InChIInChI=1S/C21H16F6N2O2S/c22-20(23,24)15-5-1-3-12(8-15)7-14-10-32(30,31)11-17-18(28-29-19(14)17)13-4-2-6-16(9-13)21(25,26)27/h1-9,17-18,28H,10-11H2
InChIKeyFNIHJQBMMIOBCO-UHFFFAOYSA-N
XLogP4.85
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-2,3,3a,4-tetrahydrothiopyrano[4,3-c]pyrazole 5,5-dioxide with MolForge

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Related Compounds

(2Z,6E)-4-methyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
CID 2329911
1-(cyclopropylidenemethyl)-3-(trifluoromethyl)benzene
CID 89386202
2-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde
CID 105485228
(3E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 175456871
(4E)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 121002509
2-methyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 85256405
1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydro-2H-thiopyrano[4,3-c]pyrazole
CID 54115286
3-[[3-(trifluoromethyl)phenyl]methylidene]pyrrolidine
CID 79880639
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
N,N-dimethyl-3-[5-methyl-3-phenyl-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]propan-1-amine
CID 157301618
7-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide
CID 66230681
(2E)-4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one
CID 99871922

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-2,3,3a,4-tetrahydrothiopyrano[4,3-c]pyrazole 5,5-dioxide?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-2,3,3a,4-tetrahydrothiopyrano[4,3-c]pyrazole 5,5-dioxide (CID 86733928) is 3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-2,3,3a,4-tetrahydrothiopyrano[4,3-c]pyrazole 5,5-dioxide.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-2,3,3a,4-tetrahydrothiopyrano[4,3-c]pyrazole 5,5-dioxide?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-2,3,3a,4-tetrahydrothiopyrano[4,3-c]pyrazole 5,5-dioxide is O=S1(=O)CC(=Cc2cccc(C(F)(F)F)c2)C2=NNC(c3cccc(C(F)(F)F)c3)C2C1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-2,3,3a,4-tetrahydrothiopyrano[4,3-c]pyrazole 5,5-dioxide?
The InChIKey is FNIHJQBMMIOBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N2O2S/c22-20(23,24)15-5-1-3-12(8-15)7-14-10-32(30,31)11-17-18(28-29-19(14)17)13-4-2-6-16(9-13)21(25,26)27/h1-9,17-18,28H,10-11H2.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-2,3,3a,4-tetrahydrothiopyrano[4,3-c]pyrazole 5,5-dioxide?
3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-2,3,3a,4-tetrahydrothiopyrano[4,3-c]pyrazole 5,5-dioxide has a molecular weight of 474.43 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-2,3,3a,4-tetrahydrothiopyrano[4,3-c]pyrazole 5,5-dioxide is sourced from PubChem (CID 86733928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).