ethanol;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;2-(4-fluorophenyl)ethylhydrazine;methane

C41H50F2N6O7 — CID 157253526

IUPACethanol;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;2-(4-fluorophenyl)ethylhydrazine;methane
SMILESC.CCO.CCOC(=O)C(=O)C=C(O)c1ccccn1.CCOC(=O)c1cc(-c2ccccn2)n(CCc2ccc(F)cc2)n1.NNCCc1ccc(F)cc1
InChIInChI=1S/C19H18FN3O2.C11H11NO4.C8H11FN2.C2H6O.CH4/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;1-2-16-11(15)10(14)7-9(13)8-5-3-4-6-12-8;9-8-3-1-7(2-4-8)5-6-11-10;1-2-3;/h3-9,11,13H,2,10,12H2,1H3;3-7,13H,2H2,1H3;1-4,11H,5-6,10H2;3H,2H2,1H3;1H4
InChIKeyGUWNTZHDUUBXPO-UHFFFAOYSA-N
MW776.88 g/mol
LogP6.08
Rot. Bonds13

About ethanol;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;2-(4-fluorophenyl)ethylhydrazine;methane

ethanol;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;2-(4-fluorophenyl)ethylhydrazine;methane (PubChem CID 157253526) has the molecular formula C41H50F2N6O7 and a molecular weight of 776.88 g/mol. Its IUPAC name is ethanol;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;2-(4-fluorophenyl)ethylhydrazine;methane.

Molecular Properties

Compound Nameethanol;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;2-(4-fluorophenyl)ethylhydrazine;methane
PubChem CID157253526
Molecular FormulaC41H50F2N6O7
Molecular Weight776.88 g/mol
Exact Mass776.37
IUPAC Nameethanol;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;2-(4-fluorophenyl)ethylhydrazine;methane
SMILESC.CCO.CCOC(=O)C(=O)C=C(O)c1ccccn1.CCOC(=O)c1cc(-c2ccccn2)n(CCc2ccc(F)cc2)n1.NNCCc1ccc(F)cc1
InChIInChI=1S/C19H18FN3O2.C11H11NO4.C8H11FN2.C2H6O.CH4/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;1-2-16-11(15)10(14)7-9(13)8-5-3-4-6-12-8;9-8-3-1-7(2-4-8)5-6-11-10;1-2-3;/h3-9,11,13H,2,10,12H2,1H3;3-7,13H,2H2,1H3;1-4,11H,5-6,10H2;3H,2H2,1H3;1H4
InChIKeyGUWNTZHDUUBXPO-UHFFFAOYSA-N
XLogP6.08
TPSA191.78 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.88
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate
CID 53491662
Ethyl 1-[(2-fluorophenyl)methyl]-5-pyridin-2-ylpyrazole-3-carboxylate
CID 66633965
Ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate
CID 68230273
Ethyl 1-[(2-fluorophenyl)methyl]-3-pyridin-2-ylpyrazole-5-carboxylate
CID 90206257
ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-4-carboxylate
CID 101486653
ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;methane
CID 157453320
Ethanol;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;2-(4-fluorocyclohexa-1,3,5-trien-1-yl)ethylhydrazine
CID 157785747
Lithium;ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid;hydroxide
CID 158088781
dipotassium;1-(2-bromoethyl)-4-fluorobenzene;deuterio(fluoro)methane;ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;hydride;oxido formate
CID 158496448
dipotassium;1-(2-bromoethyl)-4-fluorobenzene;deuterio(fluoro)methane;ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;hydride;methane;oxido formate
CID 158505314
Lithium;ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid;methane;hydroxide
CID 158726103
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

Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;2-(4-fluorophenyl)ethylhydrazine;methane?
The IUPAC name of ethanol;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;2-(4-fluorophenyl)ethylhydrazine;methane (CID 157253526) is ethanol;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;2-(4-fluorophenyl)ethylhydrazine;methane.
What is the SMILES notation for ethanol;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;2-(4-fluorophenyl)ethylhydrazine;methane?
The canonical SMILES for ethanol;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;2-(4-fluorophenyl)ethylhydrazine;methane is C.CCO.CCOC(=O)C(=O)C=C(O)c1ccccn1.CCOC(=O)c1cc(-c2ccccn2)n(CCc2ccc(F)cc2)n1.NNCCc1ccc(F)cc1.
What is the InChIKey of ethanol;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;2-(4-fluorophenyl)ethylhydrazine;methane?
The InChIKey is GUWNTZHDUUBXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2.C11H11NO4.C8H11FN2.C2H6O.CH4/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;1-2-16-11(15)10(14)7-9(13)8-5-3-4-6-12-8;9-8-3-1-7(2-4-8)5-6-11-10;1-2-3;/h3-9,11,13H,2,10,12H2,1H3;3-7,13H,2H2,1H3;1-4,11H,5-6,10H2;3H,2H2,1H3;1H4.
What are the key properties of ethanol;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;2-(4-fluorophenyl)ethylhydrazine;methane?
ethanol;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;2-(4-fluorophenyl)ethylhydrazine;methane has a molecular weight of 776.88 g/mol, XLogP of 6.08, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;2-(4-fluorophenyl)ethylhydrazine;methane is sourced from PubChem (CID 157253526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).