lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylate;oxolane;hydroxide

C46H39Cl4F2LiN4O6S2 — CID 160673099

About lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylate;oxolane;hydroxide

lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylate;oxolane;hydroxide (PubChem CID 160673099) has the molecular formula C46H39Cl4F2LiN4O6S2 and a molecular weight of 994.72 g/mol. Its IUPAC name is lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylate;oxolane;hydroxide.

Molecular Properties

• Compound Name: lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylate;oxolane;hydroxide
• PubChem CID: 160673099
• Molecular Formula: C46H39Cl4F2LiN4O6S2
• Molecular Weight: 994.72 g/mol
• Exact Mass: 992.12
• IUPAC Name: lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylate;oxolane;hydroxide
• SMILES: C1CCOC1.CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CSC/C2=C\c1ccc(F)cc1.O=C(O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CSC/C2=C\c1ccc(F)cc1.[Li+].[OH-]
• InChI: InChI=1S/C22H17Cl2FN2O2S.C20H13Cl2FN2O2S.C4H8O.Li.H2O/c1-2-29-22(28)20-17-12-30-11-14(9-13-3-6-16(25)7-4-13)21(17)27(26-20)19-8-5-15(23)10-18(19)24;21-13-3-6-17(16(22)8-13)25-19-12(7-11-1-4-14(23)5-2-11)9-28-10-15(19)18(24-25)20(26)27;1-2-4-5-3-1;;/h3-10H,2,11-12H2,1H3;1-8H,9-10H2,(H,26,27);1-4H2;;1H2/q;;;+1;/p-1/b14-9+;12-7+
• InChIKey: RNEOBWILLFSEGG-ORSJUDPOSA-M
• XLogP: 9.71
• TPSA: 138.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.72
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylate;oxolane;hydroxide?

The IUPAC name of lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylate;oxolane;hydroxide (CID 160673099) is lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylate;oxolane;hydroxide.

What is the SMILES notation for lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylate;oxolane;hydroxide?

The canonical SMILES for lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylate;oxolane;hydroxide is C1CCOC1.CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CSC/C2=C\c1ccc(F)cc1.O=C(O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CSC/C2=C\c1ccc(F)cc1.[Li+].[OH-].

What is the InChIKey of lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylate;oxolane;hydroxide?

The InChIKey is RNEOBWILLFSEGG-ORSJUDPOSA-M. The full InChI is InChI=1S/C22H17Cl2FN2O2S.C20H13Cl2FN2O2S.C4H8O.Li.H2O/c1-2-29-22(28)20-17-12-30-11-14(9-13-3-6-16(25)7-4-13)21(17)27(26-20)19-8-5-15(23)10-18(19)24;21-13-3-6-17(16(22)8-13)25-19-12(7-11-1-4-14(23)5-2-11)9-28-10-15(19)18(24-25)20(26)27;1-2-4-5-3-1;;/h3-10H,2,11-12H2,1H3;1-8H,9-10H2,(H,26,27);1-4H2;;1H2/q;;;+1;/p-1/b14-9+;12-7+;;;.

What are the key properties of lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylate;oxolane;hydroxide?

lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylate;oxolane;hydroxide has a molecular weight of 994.72 g/mol, XLogP of 9.71, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylate;oxolane;hydroxide is sourced from PubChem (CID 160673099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).