lithium;(6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylic acid;ethyl (6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate;hydroxide

C42H31Cl4F2LiN4O5 — CID 158921538

About lithium;(6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylic acid;ethyl (6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate;hydroxide

lithium;(6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylic acid;ethyl (6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate;hydroxide (PubChem CID 158921538) has the molecular formula C42H31Cl4F2LiN4O5 and a molecular weight of 858.48 g/mol. Its IUPAC name is lithium;(6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylic acid;ethyl (6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate;hydroxide.

Molecular Properties

• Compound Name: lithium;(6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylic acid;ethyl (6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate;hydroxide
• PubChem CID: 158921538
• Molecular Formula: C42H31Cl4F2LiN4O5
• Molecular Weight: 858.48 g/mol
• Exact Mass: 856.12
• IUPAC Name: lithium;(6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylic acid;ethyl (6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate;hydroxide
• SMILES: CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CC/C2=C\c1ccc(F)cc1.O=C(O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CC/C2=C\c1ccc(F)cc1.[Li+].[OH-]
• InChI: InChI=1S/C22H17Cl2FN2O2.C20H13Cl2FN2O2.Li.H2O/c1-2-29-22(28)20-17-9-5-14(11-13-3-7-16(25)8-4-13)21(17)27(26-20)19-10-6-15(23)12-18(19)24;21-13-4-8-17(16(22)10-13)25-19-12(9-11-1-5-14(23)6-2-11)3-7-15(19)18(24-25)20(26)27;;/h3-4,6-8,10-12H,2,5,9H2,1H3;1-2,4-6,8-10H,3,7H2,(H,26,27);;1H2/q;;+1;/p-1/b14-11+;12-9+
• InChIKey: JHWYPYVMABANDD-QKGMZKDDSA-M
• XLogP: 8.31
• TPSA: 129.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.48
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of lithium;(6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylic acid;ethyl (6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate;hydroxide?

The IUPAC name of lithium;(6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylic acid;ethyl (6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate;hydroxide (CID 158921538) is lithium;(6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylic acid;ethyl (6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate;hydroxide.

What is the SMILES notation for lithium;(6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylic acid;ethyl (6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate;hydroxide?

The canonical SMILES for lithium;(6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylic acid;ethyl (6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate;hydroxide is CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CC/C2=C\c1ccc(F)cc1.O=C(O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CC/C2=C\c1ccc(F)cc1.[Li+].[OH-].

What is the InChIKey of lithium;(6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylic acid;ethyl (6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate;hydroxide?

The InChIKey is JHWYPYVMABANDD-QKGMZKDDSA-M. The full InChI is InChI=1S/C22H17Cl2FN2O2.C20H13Cl2FN2O2.Li.H2O/c1-2-29-22(28)20-17-9-5-14(11-13-3-7-16(25)8-4-13)21(17)27(26-20)19-10-6-15(23)12-18(19)24;21-13-4-8-17(16(22)10-13)25-19-12(9-11-1-5-14(23)6-2-11)3-7-15(19)18(24-25)20(26)27;;/h3-4,6-8,10-12H,2,5,9H2,1H3;1-2,4-6,8-10H,3,7H2,(H,26,27);;1H2/q;;+1;/p-1/b14-11+;12-9+;;.

What are the key properties of lithium;(6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylic acid;ethyl (6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate;hydroxide?

lithium;(6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylic acid;ethyl (6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate;hydroxide has a molecular weight of 858.48 g/mol, XLogP of 8.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylic acid;ethyl (6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate;hydroxide is sourced from PubChem (CID 158921538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).