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

C34H23F6N8NaO5 — CID 162243382

IUPACsodium;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
SMILESCCOC(=O)c1cn(Cc2ccc3ncc(C(F)(F)F)cc3c2)nc1C#N.N#Cc1nn(Cc2ccc3ncc(C(F)(F)F)cc3c2)cc1C(=O)O.[Na+].[OH-]
InChIInChI=1S/C18H13F3N4O2.C16H9F3N4O2.Na.H2O/c1-2-27-17(26)14-10-25(24-16(14)7-22)9-11-3-4-15-12(5-11)6-13(8-23-15)18(19,20)21;17-16(18,19)11-4-10-3-9(1-2-13(10)21-6-11)7-23-8-12(15(24)25)14(5-20)22-23;;/h3-6,8,10H,2,9H2,1H3;1-4,6,8H,7H2,(H,24,25);;1H2/q;;+1;/p-1
InChIKeyZWZSQAXETCYJEB-UHFFFAOYSA-M
MW760.59 g/mol
LogP3.44
Rot. Bonds7

About 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

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 (PubChem CID 162243382) has the molecular formula C34H23F6N8NaO5 and a molecular weight of 760.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID162243382
Molecular FormulaC34H23F6N8NaO5
Molecular Weight760.59 g/mol
Exact Mass760.16
IUPAC Namesodium;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
SMILESCCOC(=O)c1cn(Cc2ccc3ncc(C(F)(F)F)cc3c2)nc1C#N.N#Cc1nn(Cc2ccc3ncc(C(F)(F)F)cc3c2)cc1C(=O)O.[Na+].[OH-]
InChIInChI=1S/C18H13F3N4O2.C16H9F3N4O2.Na.H2O/c1-2-27-17(26)14-10-25(24-16(14)7-22)9-11-3-4-15-12(5-11)6-13(8-23-15)18(19,20)21;17-16(18,19)11-4-10-3-9(1-2-13(10)21-6-11)7-23-8-12(15(24)25)14(5-20)22-23;;/h3-6,8,10H,2,9H2,1H3;1-4,6,8H,7H2,(H,24,25);;1H2/q;;+1;/p-1
InChIKeyZWZSQAXETCYJEB-UHFFFAOYSA-M
XLogP3.44
TPSA202.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.59
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

3-(Methoxymethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]pyrazole-4-carboxylic acid
CID 70180073
1-[(2-Methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 90280080
Ethyl 1-[(6-fluoropyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;1-[(6-fluoropyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 121365150
Ethyl 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylate
CID 134178069
3-Cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylic acid
CID 134178579
Ethyl 1-(3-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610195
1-(6-Methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 134610210
Ethyl 1-(6-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610310
Ethyl 1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610346
Ethyl 1-(8-fluoroquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610392
1-(8-Methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 134610408
Ethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610524

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cn(Cc2ccc3ncc(C(F)(F)F)cc3c2)nc1C#N.N#Cc1nn(Cc2ccc3ncc(C(F)(F)F)cc3c2)cc1C(=O)O.[Na+].[OH-].
What is the InChIKey of 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?
The InChIKey is ZWZSQAXETCYJEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13F3N4O2.C16H9F3N4O2.Na.H2O/c1-2-27-17(26)14-10-25(24-16(14)7-22)9-11-3-4-15-12(5-11)6-13(8-23-15)18(19,20)21;17-16(18,19)11-4-10-3-9(1-2-13(10)21-6-11)7-23-8-12(15(24)25)14(5-20)22-23;;/h3-6,8,10H,2,9H2,1H3;1-4,6,8H,7H2,(H,24,25);;1H2/q;;+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 760.59 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162243382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).