lithium;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylic acid;hydroxide

C36H33F2LiN6O5 — CID 158907855

IUPAClithium;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylic acid;hydroxide
SMILESCCOC(=O)c1cc(-c2ccccn2)n(CCc2ccc(F)cc2)n1.O=C(O)c1cc(-c2ccccn2)n(CCc2ccc(F)cc2)n1.[Li+].[OH-]
InChIInChI=1S/C19H18FN3O2.C17H14FN3O2.Li.H2O/c1-2-25-19(24)17-13-18(16-5-3-4-11-21-16)23(22-17)12-10-14-6-8-15(20)9-7-14;18-13-6-4-12(5-7-13)8-10-21-16(11-15(20-21)17(22)23)14-3-1-2-9-19-14;;/h3-9,11,13H,2,10,12H2,1H3;1-7,9,11H,8,10H2,(H,22,23);;1H2/q;;+1;/p-1
InChIKeyJGGRYLHLASBUIX-UHFFFAOYSA-M
MW674.63 g/mol
LogP3.36
Rot. Bonds11

About lithium;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylic acid;hydroxide

lithium;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylic acid;hydroxide (PubChem CID 158907855) has the molecular formula C36H33F2LiN6O5 and a molecular weight of 674.63 g/mol. Its IUPAC name is lithium;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylic acid;hydroxide.

Molecular Properties

Compound Namelithium;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylic acid;hydroxide
PubChem CID158907855
Molecular FormulaC36H33F2LiN6O5
Molecular Weight674.63 g/mol
Exact Mass674.26
IUPAC Namelithium;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylic acid;hydroxide
SMILESCCOC(=O)c1cc(-c2ccccn2)n(CCc2ccc(F)cc2)n1.O=C(O)c1cc(-c2ccccn2)n(CCc2ccc(F)cc2)n1.[Li+].[OH-]
InChIInChI=1S/C19H18FN3O2.C17H14FN3O2.Li.H2O/c1-2-25-19(24)17-13-18(16-5-3-4-11-21-16)23(22-17)12-10-14-6-8-15(20)9-7-14;18-13-6-4-12(5-7-13)8-10-21-16(11-15(20-21)17(22)23)14-3-1-2-9-19-14;;/h3-9,11,13H,2,10,12H2,1H3;1-7,9,11H,8,10H2,(H,22,23);;1H2/q;;+1;/p-1
InChIKeyJGGRYLHLASBUIX-UHFFFAOYSA-M
XLogP3.36
TPSA155.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.63
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze lithium;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylic acid;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylic acid;hydroxide?
The IUPAC name of lithium;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylic acid;hydroxide (CID 158907855) is lithium;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylic acid;hydroxide.
What is the SMILES notation for lithium;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylic acid;hydroxide?
The canonical SMILES for lithium;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylic acid;hydroxide is CCOC(=O)c1cc(-c2ccccn2)n(CCc2ccc(F)cc2)n1.O=C(O)c1cc(-c2ccccn2)n(CCc2ccc(F)cc2)n1.[Li+].[OH-].
What is the InChIKey of lithium;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylic acid;hydroxide?
The InChIKey is JGGRYLHLASBUIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18FN3O2.C17H14FN3O2.Li.H2O/c1-2-25-19(24)17-13-18(16-5-3-4-11-21-16)23(22-17)12-10-14-6-8-15(20)9-7-14;18-13-6-4-12(5-7-13)8-10-21-16(11-15(20-21)17(22)23)14-3-1-2-9-19-14;;/h3-9,11,13H,2,10,12H2,1H3;1-7,9,11H,8,10H2,(H,22,23);;1H2/q;;+1;/p-1.
What are the key properties of lithium;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylic acid;hydroxide?
lithium;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylic acid;hydroxide has a molecular weight of 674.63 g/mol, XLogP of 3.36, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylic acid;hydroxide is sourced from PubChem (CID 158907855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).