lithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate

C64H51Cl4F12LiN12O10 — CID 158463475

IUPAClithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate
SMILESC.C.COC(=O)c1cc(C(F)(F)F)n(Cc2ccc3ncc(Cl)cc3c2)n1.COC(=O)c1cc(C(F)(F)F)nn1Cc1ccc2ncc(Cl)cc2c1.O.O=C(O)c1cc(C(F)(F)F)n(Cc2ccc3ncc(Cl)cc3c2)n1.O=C(O)c1cc(C(F)(F)F)nn1Cc1ccc2ncc(Cl)cc2c1.[Li+].[OH-]
InChIInChI=1S/2C16H11ClF3N3O2.2C15H9ClF3N3O2.2CH4.Li.2H2O/c1-25-15(24)13-6-14(16(18,19)20)22-23(13)8-9-2-3-12-10(4-9)5-11(17)7-21-12;1-25-15(24)13-6-14(16(18,19)20)23(22-13)8-9-2-3-12-10(4-9)5-11(17)7-21-12;16-10-4-9-3-8(1-2-11(9)20-6-10)7-22-12(14(23)24)5-13(21-22)15(17,18)19;16-10-4-9-3-8(1-2-11(9)20-6-10)7-22-13(15(17,18)19)5-12(21-22)14(23)24;;;;;/h2*2-7H,8H2,1H3;2*1-6H,7H2,(H,23,24);2*1H4;;2*1H2/q;;;;;;+1;;/p-1
InChIKeyYOTMMRBZIASTAZ-UHFFFAOYSA-M
MW1524.91 g/mol
LogP12.85
Rot. Bonds12

About lithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate

lithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate (PubChem CID 158463475) has the molecular formula C64H51Cl4F12LiN12O10 and a molecular weight of 1524.91 g/mol. Its IUPAC name is lithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate
PubChem CID158463475
Molecular FormulaC64H51Cl4F12LiN12O10
Molecular Weight1524.91 g/mol
Exact Mass1522.26
IUPAC Namelithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate
SMILESC.C.COC(=O)c1cc(C(F)(F)F)n(Cc2ccc3ncc(Cl)cc3c2)n1.COC(=O)c1cc(C(F)(F)F)nn1Cc1ccc2ncc(Cl)cc2c1.O.O=C(O)c1cc(C(F)(F)F)n(Cc2ccc3ncc(Cl)cc3c2)n1.O=C(O)c1cc(C(F)(F)F)nn1Cc1ccc2ncc(Cl)cc2c1.[Li+].[OH-]
InChIInChI=1S/2C16H11ClF3N3O2.2C15H9ClF3N3O2.2CH4.Li.2H2O/c1-25-15(24)13-6-14(16(18,19)20)22-23(13)8-9-2-3-12-10(4-9)5-11(17)7-21-12;1-25-15(24)13-6-14(16(18,19)20)23(22-13)8-9-2-3-12-10(4-9)5-11(17)7-21-12;16-10-4-9-3-8(1-2-11(9)20-6-10)7-22-12(14(23)24)5-13(21-22)15(17,18)19;16-10-4-9-3-8(1-2-11(9)20-6-10)7-22-13(15(17,18)19)5-12(21-22)14(23)24;;;;;/h2*2-7H,8H2,1H3;2*1-6H,7H2,(H,23,24);2*1H4;;2*1H2/q;;;;;;+1;;/p-1
InChIKeyYOTMMRBZIASTAZ-UHFFFAOYSA-M
XLogP12.85
TPSA311.54 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001524.91
LogP ≤ 512.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze lithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate with MolForge

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Related Compounds

Lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;hydroxide
CID 157219637
3-[(1-Butyl-5-fluoroindazol-3-yl)methyl]pyridine-4-carboxylic acid;3-[[5-chloro-1-[2-[2-(dimethylamino)ethoxy]ethyl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-(3,3,3-trifluoropropyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid
CID 158141703
Methyl 6-[[6-chloro-2-(2-methylphenyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate;methyl 6-[[6-chloro-2-(3-methylphenyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate;methyl 6-[[6-chloro-2-(4-methylphenyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate;methyl 6-[[6-chloro-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate;methyl 6-[[6-chloro-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate
CID 158945078
Lithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate
CID 159481600
disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 5-(trifluoromethyl)-2H-triazole-4-carboxylate;hydride;oxido formate
CID 160794180
1-[(3-Chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;methane
CID 161116514
1-[(3-Chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 162219511
Lithium;1-[(7-chloronaphthalen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;methyl 1-[(7-chloronaphthalen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;hydroxide;hydrate
CID 164050458
3-Acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(1-ethoxyethenyl)pyrazole-4-carboxylate
CID 157551658
Lithium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylate;hydroxide;hydrate
CID 157733460
Methyl 6-[(6-chloro-5-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate;methyl 6-[[2-(2-fluorophenyl)-6-methylpyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]pyridine-2-carboxylate;methyl 6-[[2-(3-fluorophenyl)-6-methylpyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]pyridine-2-carboxylate
CID 157737619
4-Chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylic acid;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate
CID 157771627

Frequently Asked Questions

What is the IUPAC name of lithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate?
The IUPAC name of lithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate (CID 158463475) is lithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate.
What is the SMILES notation for lithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate?
The canonical SMILES for lithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate is C.C.COC(=O)c1cc(C(F)(F)F)n(Cc2ccc3ncc(Cl)cc3c2)n1.COC(=O)c1cc(C(F)(F)F)nn1Cc1ccc2ncc(Cl)cc2c1.O.O=C(O)c1cc(C(F)(F)F)n(Cc2ccc3ncc(Cl)cc3c2)n1.O=C(O)c1cc(C(F)(F)F)nn1Cc1ccc2ncc(Cl)cc2c1.[Li+].[OH-].
What is the InChIKey of lithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate?
The InChIKey is YOTMMRBZIASTAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C16H11ClF3N3O2.2C15H9ClF3N3O2.2CH4.Li.2H2O/c1-25-15(24)13-6-14(16(18,19)20)22-23(13)8-9-2-3-12-10(4-9)5-11(17)7-21-12;1-25-15(24)13-6-14(16(18,19)20)23(22-13)8-9-2-3-12-10(4-9)5-11(17)7-21-12;16-10-4-9-3-8(1-2-11(9)20-6-10)7-22-12(14(23)24)5-13(21-22)15(17,18)19;16-10-4-9-3-8(1-2-11(9)20-6-10)7-22-13(15(17,18)19)5-12(21-22)14(23)24;;;;;/h2*2-7H,8H2,1H3;2*1-6H,7H2,(H,23,24);2*1H4;;2*1H2/q;;;;;;+1;;/p-1.
What are the key properties of lithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate?
lithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate has a molecular weight of 1524.91 g/mol, XLogP of 12.85, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate is sourced from PubChem (CID 158463475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).