lithium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylate;hydroxide

C38H27Cl2LiN10O5 — CID 161364805

IUPAClithium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylate;hydroxide
SMILESC.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2ccnc(C#N)c12.N#Cc1nccc2c1c(C(=O)O)nn2Cc1ccc2ncc(Cl)cc2c1.[Li+].[OH-]
InChIInChI=1S/C19H12ClN5O2.C18H10ClN5O2.CH4.Li.H2O/c1-27-19(26)18-17-15(8-21)22-5-4-16(17)25(24-18)10-11-2-3-14-12(6-11)7-13(20)9-23-14;19-12-6-11-5-10(1-2-13(11)22-8-12)9-24-15-3-4-21-14(7-20)16(15)17(23-24)18(25)26;;;/h2-7,9H,10H2,1H3;1-6,8H,9H2,(H,25,26);1H4;;1H2/q;;;+1;/p-1
InChIKeyVPRDFDZCSNQURZ-UHFFFAOYSA-M
MW781.55 g/mol
LogP4.05
Rot. Bonds6

About lithium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylate;hydroxide

lithium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylate;hydroxide (PubChem CID 161364805) has the molecular formula C38H27Cl2LiN10O5 and a molecular weight of 781.55 g/mol. Its IUPAC name is lithium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylate;hydroxide
PubChem CID161364805
Molecular FormulaC38H27Cl2LiN10O5
Molecular Weight781.55 g/mol
Exact Mass780.17
IUPAC Namelithium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylate;hydroxide
SMILESC.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2ccnc(C#N)c12.N#Cc1nccc2c1c(C(=O)O)nn2Cc1ccc2ncc(Cl)cc2c1.[Li+].[OH-]
InChIInChI=1S/C19H12ClN5O2.C18H10ClN5O2.CH4.Li.H2O/c1-27-19(26)18-17-15(8-21)22-5-4-16(17)25(24-18)10-11-2-3-14-12(6-11)7-13(20)9-23-14;19-12-6-11-5-10(1-2-13(11)22-8-12)9-24-15-3-4-21-14(7-20)16(15)17(23-24)18(25)26;;;/h2-7,9H,10H2,1H3;1-6,8H,9H2,(H,25,26);1H4;;1H2/q;;;+1;/p-1
InChIKeyVPRDFDZCSNQURZ-UHFFFAOYSA-M
XLogP4.05
TPSA228.38 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze lithium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylate;hydroxide with MolForge

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Related Compounds

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
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
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
1-[(3-Chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid
CID 134177976
1-[(3-Chloroquinolin-6-yl)methyl]-5-cyanopyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 134178147
1-[(3-Chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylic acid
CID 134178158
Methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylate
CID 134178276
Methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate
CID 134178342
1-[(3-Chloroquinolin-6-yl)methyl]-5-cyanopyrazole-3-carboxylic acid
CID 134178436
Methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrazolo[5,4-c]pyridine-3-carboxylate
CID 134178444
Ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate
CID 134178526

Frequently Asked Questions

What is the IUPAC name of lithium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylate;hydroxide?
The IUPAC name of lithium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylate;hydroxide (CID 161364805) is lithium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylate;hydroxide.
What is the SMILES notation for lithium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylate;hydroxide?
The canonical SMILES for lithium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylate;hydroxide is C.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2ccnc(C#N)c12.N#Cc1nccc2c1c(C(=O)O)nn2Cc1ccc2ncc(Cl)cc2c1.[Li+].[OH-].
What is the InChIKey of lithium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylate;hydroxide?
The InChIKey is VPRDFDZCSNQURZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H12ClN5O2.C18H10ClN5O2.CH4.Li.H2O/c1-27-19(26)18-17-15(8-21)22-5-4-16(17)25(24-18)10-11-2-3-14-12(6-11)7-13(20)9-23-14;19-12-6-11-5-10(1-2-13(11)22-8-12)9-24-15-3-4-21-14(7-20)16(15)17(23-24)18(25)26;;;/h2-7,9H,10H2,1H3;1-6,8H,9H2,(H,25,26);1H4;;1H2/q;;;+1;/p-1.
What are the key properties of lithium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylate;hydroxide?
lithium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylate;hydroxide has a molecular weight of 781.55 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[4,3-c]pyridine-3-carboxylate;hydroxide is sourced from PubChem (CID 161364805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).