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

C32H29Cl2N6NaO5 — CID 157262145

IUPACsodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide
SMILESCCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C.Cc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)O.[Na+].[OH-]
InChIInChI=1S/C17H16ClN3O2.C15H12ClN3O2.Na.H2O/c1-3-23-17(22)15-10-21(20-11(15)2)9-12-4-5-16-13(6-12)7-14(18)8-19-16;1-9-13(15(20)21)8-19(18-9)7-10-2-3-14-11(4-10)5-12(16)6-17-14;;/h4-8,10H,3,9H2,1-2H3;2-6,8H,7H2,1H3,(H,20,21);;1H2/q;;+1;/p-1
InChIKeyAXOVUASODPZJTG-UHFFFAOYSA-M
MW671.52 g/mol
LogP3.58
Rot. Bonds7

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

sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide (PubChem CID 157262145) has the molecular formula C32H29Cl2N6NaO5 and a molecular weight of 671.52 g/mol. Its IUPAC name is sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide
PubChem CID157262145
Molecular FormulaC32H29Cl2N6NaO5
Molecular Weight671.52 g/mol
Exact Mass670.15
IUPAC Namesodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide
SMILESCCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C.Cc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)O.[Na+].[OH-]
InChIInChI=1S/C17H16ClN3O2.C15H12ClN3O2.Na.H2O/c1-3-23-17(22)15-10-21(20-11(15)2)9-12-4-5-16-13(6-12)7-14(18)8-19-16;1-9-13(15(20)21)8-19(18-9)7-10-2-3-14-11(4-10)5-12(16)6-17-14;;/h4-8,10H,3,9H2,1-2H3;2-6,8H,7H2,1H3,(H,20,21);;1H2/q;;+1;/p-1
InChIKeyAXOVUASODPZJTG-UHFFFAOYSA-M
XLogP3.58
TPSA155.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide with MolForge

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Related Compounds

ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate
CID 134178614
1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide
CID 135354589
3-amino-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid
CID 134177987
3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane
CID 145440952
ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate
CID 145301693
methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate
CID 134178625
sodium;3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate;hydroxide
CID 157136664
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
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-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane
CID 145441016
1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate
CID 158099731
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

Frequently Asked Questions

What is the IUPAC name of sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide?
The IUPAC name of 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) is sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide.
What is the SMILES notation for sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide?
The canonical SMILES for sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide is CCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C.Cc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)O.[Na+].[OH-].
What is the InChIKey of sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide?
The InChIKey is AXOVUASODPZJTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16ClN3O2.C15H12ClN3O2.Na.H2O/c1-3-23-17(22)15-10-21(20-11(15)2)9-12-4-5-16-13(6-12)7-14(18)8-19-16;1-9-13(15(20)21)8-19(18-9)7-10-2-3-14-11(4-10)5-12(16)6-17-14;;/h4-8,10H,3,9H2,1-2H3;2-6,8H,7H2,1H3,(H,20,21);;1H2/q;;+1;/p-1.
What are the key properties of sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide?
sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide has a molecular weight of 671.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide is sourced from PubChem (CID 157262145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).