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

C24H26N2O2S — CID 12532312

IUPAC(7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide
SMILESCCCn1nc(-c2ccc(C)cc2)c2c1/C(=C/c1ccc(C)cc1)CS(=O)(=O)C2
InChIInChI=1S/C24H26N2O2S/c1-4-13-26-24-21(14-19-9-5-17(2)6-10-19)15-29(27,28)16-22(24)23(25-26)20-11-7-18(3)8-12-20/h5-12,14H,4,13,15-16H2,1-3H3/b21-14+
InChIKeySXDVOEBBVKZOBL-KGENOOAVSA-N
MW406.55 g/mol
LogP5.05
Rot. Bonds4

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

(7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide (PubChem CID 12532312) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is (7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide.

Molecular Properties

Compound Name(7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide
PubChem CID12532312
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Name(7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide
SMILESCCCn1nc(-c2ccc(C)cc2)c2c1/C(=C/c1ccc(C)cc1)CS(=O)(=O)C2
InChIInChI=1S/C24H26N2O2S/c1-4-13-26-24-21(14-19-9-5-17(2)6-10-19)15-29(27,28)16-22(24)23(25-26)20-11-7-18(3)8-12-20/h5-12,14H,4,13,15-16H2,1-3H3/b21-14+
InChIKeySXDVOEBBVKZOBL-KGENOOAVSA-N
XLogP5.05
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.05
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-propyl-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide?
The IUPAC name of (7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide (CID 12532312) is (7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide.
What is the SMILES notation for (7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide?
The canonical SMILES for (7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide is CCCn1nc(-c2ccc(C)cc2)c2c1/C(=C/c1ccc(C)cc1)CS(=O)(=O)C2.
What is the InChIKey of (7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide?
The InChIKey is SXDVOEBBVKZOBL-KGENOOAVSA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-4-13-26-24-21(14-19-9-5-17(2)6-10-19)15-29(27,28)16-22(24)23(25-26)20-11-7-18(3)8-12-20/h5-12,14H,4,13,15-16H2,1-3H3/b21-14+.
What are the key properties of (7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide?
(7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide has a molecular weight of 406.55 g/mol, XLogP of 5.05, 4 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-propyl-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide is sourced from PubChem (CID 12532312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).