sodium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;hydroxide

C31H21Cl2N8NaO5 — CID 160503533

IUPACsodium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;hydroxide
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C#N.N#Cc1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O.[Na+].[OH-]
InChIInChI=1S/C16H11ClN4O2.C15H9ClN4O2.Na.H2O/c1-23-16(22)15-12(6-18)9-21(20-15)8-10-2-3-14-11(4-10)5-13(17)7-19-14;16-12-4-10-3-9(1-2-13(10)18-6-12)7-20-8-11(5-17)14(19-20)15(21)22;;/h2-5,7,9H,8H2,1H3;1-4,6,8H,7H2,(H,21,22);;1H2/q;;+1;/p-1
InChIKeyQSCHODNLUCSCKZ-UHFFFAOYSA-M
MW679.46 g/mol
LogP2.32
Rot. Bonds6

About sodium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;hydroxide

sodium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;hydroxide (PubChem CID 160503533) has the molecular formula C31H21Cl2N8NaO5 and a molecular weight of 679.46 g/mol. Its IUPAC name is sodium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;hydroxide
PubChem CID160503533
Molecular FormulaC31H21Cl2N8NaO5
Molecular Weight679.46 g/mol
Exact Mass678.09
IUPAC Namesodium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;hydroxide
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C#N.N#Cc1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O.[Na+].[OH-]
InChIInChI=1S/C16H11ClN4O2.C15H9ClN4O2.Na.H2O/c1-23-16(22)15-12(6-18)9-21(20-15)8-10-2-3-14-11(4-10)5-13(17)7-19-14;16-12-4-10-3-9(1-2-13(10)18-6-12)7-20-8-11(5-17)14(19-20)15(21)22;;/h2-5,7,9H,8H2,1H3;1-4,6,8H,7H2,(H,21,22);;1H2/q;;+1;/p-1
InChIKeyQSCHODNLUCSCKZ-UHFFFAOYSA-M
XLogP2.32
TPSA202.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

Methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 134177815
1-[(3-Chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 134178209
Methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 134178270
Ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 134178714
1-[(3-Chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane
CID 145441016
1-[(3-Chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 157691501
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]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;methane
CID 162038906
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
Sodium;3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylic acid;ethyl 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylate;hydroxide
CID 162243382

Frequently Asked Questions

What is the IUPAC name of sodium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;hydroxide?
The IUPAC name of sodium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;hydroxide (CID 160503533) is sodium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;hydroxide.
What is the SMILES notation for sodium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;hydroxide?
The canonical SMILES for sodium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;hydroxide is COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C#N.N#Cc1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O.[Na+].[OH-].
What is the InChIKey of sodium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;hydroxide?
The InChIKey is QSCHODNLUCSCKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11ClN4O2.C15H9ClN4O2.Na.H2O/c1-23-16(22)15-12(6-18)9-21(20-15)8-10-2-3-14-11(4-10)5-13(17)7-19-14;16-12-4-10-3-9(1-2-13(10)18-6-12)7-20-8-11(5-17)14(19-20)15(21)22;;/h2-5,7,9H,8H2,1H3;1-4,6,8H,7H2,(H,21,22);;1H2/q;;+1;/p-1.
What are the key properties of sodium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;hydroxide?
sodium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;hydroxide has a molecular weight of 679.46 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;hydroxide is sourced from PubChem (CID 160503533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).