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

C₄₂H₃₁Cl₄F₂LiN₄O₇ — CID 159453892

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

Lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylate;hydroxide (PubChem CID 159453892) has the molecular formula C₄₂H₃₁Cl₄F₂LiN₄O₇ and a molecular weight of 890.48 g/mol. Its IUPAC name is lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylate;hydroxide.

Molecular Properties

• Compound Name: Lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylate;hydroxide
• PubChem CID: 159453892
• Molecular Formula: C₄₂H₃₁Cl₄F₂LiN₄O₇
• Molecular Weight: 890.48 g/mol
• Exact Mass: 888.11
• IUPAC Name: lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylate;hydroxide
• SMILES: CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1COC/C2=C\c1ccc(F)cc1.O=C(O)c1nn(-c2ccc(Cl)cc2Cl)c2c1COC/C2=C\c1ccc(F)cc1.[Li+].[OH-]
• InChI: InChI=1S/C22H17Cl2FN2O3.C20H13Cl2FN2O3.Li.H2O/c1-2-30-22(28)20-17-12-29-11-14(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;;/h3-10H,2,11-12H2,1H3;1-8H,9-10H2,(H,26,27);;1H2/q;;+1;/p-1/b14-9+;12-7+
• InChIKey: LTSJFRBZMJXJQI-DZCHFQTHSA-M
• XLogP: 7.48
• TPSA: 147.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.48
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of Lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylate;hydroxide (CID 159453892) is lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylate;hydroxide.

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

The canonical SMILES for Lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylate;hydroxide is CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1COC/C2=C\c1ccc(F)cc1.O=C(O)c1nn(-c2ccc(Cl)cc2Cl)c2c1COC/C2=C\c1ccc(F)cc1.[Li+].[OH-].

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

The InChIKey is LTSJFRBZMJXJQI-DZCHFQTHSA-M. The full InChI is InChI=1S/C22H17Cl2FN2O3.C20H13Cl2FN2O3.Li.H2O/c1-2-30-22(28)20-17-12-29-11-14(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;;/h3-10H,2,11-12H2,1H3;1-8H,9-10H2,(H,26,27);;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-pyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylate;hydroxide?

Lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylate;hydroxide has a molecular weight of 890.48 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylate;hydroxide is sourced from PubChem (CID 159453892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159453892 — identifiers, structure, computed properties (public domain)

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