sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;hydroxide

C34H27Cl2N8NaO9S2 — CID 161168669

IUPACsodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;hydroxide
SMILESCCOC(=O)c1cn(Cc2cc(S(C)(=O)=O)c3ncc(Cl)cc3c2)nc1C#N.CS(=O)(=O)c1cc(Cn2cc(C(=O)O)c(C#N)n2)cc2cc(Cl)cnc12.[Na+].[OH-]
InChIInChI=1S/C18H15ClN4O4S.C16H11ClN4O4S.Na.H2O/c1-3-27-18(24)14-10-23(22-15(14)7-20)9-11-4-12-6-13(19)8-21-17(12)16(5-11)28(2,25)26;1-26(24,25)14-3-9(2-10-4-11(17)6-19-15(10)14)7-21-8-12(16(22)23)13(5-18)20-21;;/h4-6,8,10H,3,9H2,1-2H3;2-4,6,8H,7H2,1H3,(H,22,23);;1H2/q;;+1;/p-1
InChIKeyUQWUMJXVYKURFH-UHFFFAOYSA-M
MW849.67 g/mol
LogP1.52
Rot. Bonds9

About sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;hydroxide

sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;hydroxide (PubChem CID 161168669) has the molecular formula C34H27Cl2N8NaO9S2 and a molecular weight of 849.67 g/mol. Its IUPAC name is sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;hydroxide
PubChem CID161168669
Molecular FormulaC34H27Cl2N8NaO9S2
Molecular Weight849.67 g/mol
Exact Mass848.06
IUPAC Namesodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;hydroxide
SMILESCCOC(=O)c1cn(Cc2cc(S(C)(=O)=O)c3ncc(Cl)cc3c2)nc1C#N.CS(=O)(=O)c1cc(Cn2cc(C(=O)O)c(C#N)n2)cc2cc(Cl)cnc12.[Na+].[OH-]
InChIInChI=1S/C18H15ClN4O4S.C16H11ClN4O4S.Na.H2O/c1-3-27-18(24)14-10-23(22-15(14)7-20)9-11-4-12-6-13(19)8-21-17(12)16(5-11)28(2,25)26;1-26(24,25)14-3-9(2-10-4-11(17)6-19-15(10)14)7-21-8-12(16(22)23)13(5-18)20-21;;/h4-6,8,10H,3,9H2,1-2H3;2-4,6,8H,7H2,1H3,(H,22,23);;1H2/q;;+1;/p-1
InChIKeyUQWUMJXVYKURFH-UHFFFAOYSA-M
XLogP1.52
TPSA270.88 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.67
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;hydroxide with MolForge

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Related Compounds

sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane;hydroxide
CID 159571381
1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane
CID 159831333
ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylate;ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-iodopyrazole-4-carboxylate;methane
CID 161048059
sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide
CID 157262145
1-[[8-(aminomethyl)-3-methylquinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylic acid
CID 155129261
3-cyano-1-[(8-fluoro-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxylic acid
CID 163703459
sodium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;(3-chloro-8-iodoquinolin-6-yl)methanol;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;methanesulfinate
CID 159853988
1-[(8-amino-3-chloroquinolin-6-yl)methyl]-4-(ethoxymethyl)pyrazole-3-carbonitrile
CID 155020174
ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate
CID 134178614
1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)pyrazole-3-carbonitrile
CID 166896396
ethyl 3-cyano-1-[(1-methylsulfonylcyclopropyl)methyl]pyrazole-4-carboxylate
CID 167954452
ethyl 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-cyanopyrazole-4-carboxylate
CID 167800983

Frequently Asked Questions

What is the IUPAC name of sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;hydroxide?
The IUPAC name of sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;hydroxide (CID 161168669) is sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;hydroxide.
What is the SMILES notation for sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;hydroxide?
The canonical SMILES for sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;hydroxide is CCOC(=O)c1cn(Cc2cc(S(C)(=O)=O)c3ncc(Cl)cc3c2)nc1C#N.CS(=O)(=O)c1cc(Cn2cc(C(=O)O)c(C#N)n2)cc2cc(Cl)cnc12.[Na+].[OH-].
What is the InChIKey of sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;hydroxide?
The InChIKey is UQWUMJXVYKURFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15ClN4O4S.C16H11ClN4O4S.Na.H2O/c1-3-27-18(24)14-10-23(22-15(14)7-20)9-11-4-12-6-13(19)8-21-17(12)16(5-11)28(2,25)26;1-26(24,25)14-3-9(2-10-4-11(17)6-19-15(10)14)7-21-8-12(16(22)23)13(5-18)20-21;;/h4-6,8,10H,3,9H2,1-2H3;2-4,6,8H,7H2,1H3,(H,22,23);;1H2/q;;+1;/p-1.
What are the key properties of sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;hydroxide?
sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;hydroxide has a molecular weight of 849.67 g/mol, XLogP of 1.52, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;hydroxide is sourced from PubChem (CID 161168669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).