(7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-(2,2,2-trifluoroethyl)-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide

C23H21F3N2O2S — CID 12532317

IUPAC(7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-(2,2,2-trifluoroethyl)-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide
SMILESCc1ccc(/C=C2\CS(=O)(=O)Cc3c(-c4ccc(C)cc4)nn(CC(F)(F)F)c32)cc1
InChIInChI=1S/C23H21F3N2O2S/c1-15-3-7-17(8-4-15)11-19-12-31(29,30)13-20-21(18-9-5-16(2)6-10-18)27-28(22(19)20)14-23(24,25)26/h3-11H,12-14H2,1-2H3/b19-11+
InChIKeyLUKWJLTYTKJZSZ-YBFXNURJSA-N
MW446.49 g/mol
LogP5.20
Rot. Bonds3

About (7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-(2,2,2-trifluoroethyl)-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide

(7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-(2,2,2-trifluoroethyl)-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide (PubChem CID 12532317) has the molecular formula C23H21F3N2O2S and a molecular weight of 446.49 g/mol. Its IUPAC name is (7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-(2,2,2-trifluoroethyl)-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide.

Molecular Properties

Compound Name(7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-(2,2,2-trifluoroethyl)-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide
PubChem CID12532317
Molecular FormulaC23H21F3N2O2S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Name(7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-(2,2,2-trifluoroethyl)-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide
SMILESCc1ccc(/C=C2\CS(=O)(=O)Cc3c(-c4ccc(C)cc4)nn(CC(F)(F)F)c32)cc1
InChIInChI=1S/C23H21F3N2O2S/c1-15-3-7-17(8-4-15)11-19-12-31(29,30)13-20-21(18-9-5-16(2)6-10-18)27-28(22(19)20)14-23(24,25)26/h3-11H,12-14H2,1-2H3/b19-11+
InChIKeyLUKWJLTYTKJZSZ-YBFXNURJSA-N
XLogP5.20
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-(2,2,2-trifluoroethyl)-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide?
The IUPAC name of (7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-(2,2,2-trifluoroethyl)-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide (CID 12532317) is (7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-(2,2,2-trifluoroethyl)-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide.
What is the SMILES notation for (7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-(2,2,2-trifluoroethyl)-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide?
The canonical SMILES for (7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-(2,2,2-trifluoroethyl)-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide is Cc1ccc(/C=C2\CS(=O)(=O)Cc3c(-c4ccc(C)cc4)nn(CC(F)(F)F)c32)cc1.
What is the InChIKey of (7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-(2,2,2-trifluoroethyl)-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide?
The InChIKey is LUKWJLTYTKJZSZ-YBFXNURJSA-N. The full InChI is InChI=1S/C23H21F3N2O2S/c1-15-3-7-17(8-4-15)11-19-12-31(29,30)13-20-21(18-9-5-16(2)6-10-18)27-28(22(19)20)14-23(24,25)26/h3-11H,12-14H2,1-2H3/b19-11+.
What are the key properties of (7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-(2,2,2-trifluoroethyl)-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide?
(7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-(2,2,2-trifluoroethyl)-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide has a molecular weight of 446.49 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-(2,2,2-trifluoroethyl)-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide is sourced from PubChem (CID 12532317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).