lithium;(Z)-4-ethoxy-3,4-dioxo-1-phenylbut-1-en-1-olate;ethyl 1-(2-methylpropyl)-5-phenylpyrazole-3-carboxylate;2-methylpropylhydrazine

C32H43LiN4O6 — CID 158266648

IUPAClithium;(Z)-4-ethoxy-3,4-dioxo-1-phenylbut-1-en-1-olate;ethyl 1-(2-methylpropyl)-5-phenylpyrazole-3-carboxylate;2-methylpropylhydrazine
SMILESCC(C)CNN.CCOC(=O)C(=O)/C=C(\[O-])c1ccccc1.CCOC(=O)c1cc(-c2ccccc2)n(CC(C)C)n1.[Li+]
InChIInChI=1S/C16H20N2O2.C12H12O4.C4H12N2.Li/c1-4-20-16(19)14-10-15(13-8-6-5-7-9-13)18(17-14)11-12(2)3;1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9;1-4(2)3-6-5;/h5-10,12H,4,11H2,1-3H3;3-8,13H,2H2,1H3;4,6H,3,5H2,1-2H3;/q;;;+1/p-1/b;10-8-;;
InChIKeyGHFYHRARCIEYBQ-BHMHJQJISA-M
MW586.66 g/mol
LogP1.01
Rot. Bonds11

About lithium;(Z)-4-ethoxy-3,4-dioxo-1-phenylbut-1-en-1-olate;ethyl 1-(2-methylpropyl)-5-phenylpyrazole-3-carboxylate;2-methylpropylhydrazine

lithium;(Z)-4-ethoxy-3,4-dioxo-1-phenylbut-1-en-1-olate;ethyl 1-(2-methylpropyl)-5-phenylpyrazole-3-carboxylate;2-methylpropylhydrazine (PubChem CID 158266648) has the molecular formula C32H43LiN4O6 and a molecular weight of 586.66 g/mol. Its IUPAC name is lithium;(Z)-4-ethoxy-3,4-dioxo-1-phenylbut-1-en-1-olate;ethyl 1-(2-methylpropyl)-5-phenylpyrazole-3-carboxylate;2-methylpropylhydrazine.

Molecular Properties

Compound Namelithium;(Z)-4-ethoxy-3,4-dioxo-1-phenylbut-1-en-1-olate;ethyl 1-(2-methylpropyl)-5-phenylpyrazole-3-carboxylate;2-methylpropylhydrazine
PubChem CID158266648
Molecular FormulaC32H43LiN4O6
Molecular Weight586.66 g/mol
Exact Mass586.33
IUPAC Namelithium;(Z)-4-ethoxy-3,4-dioxo-1-phenylbut-1-en-1-olate;ethyl 1-(2-methylpropyl)-5-phenylpyrazole-3-carboxylate;2-methylpropylhydrazine
SMILESCC(C)CNN.CCOC(=O)C(=O)/C=C(\[O-])c1ccccc1.CCOC(=O)c1cc(-c2ccccc2)n(CC(C)C)n1.[Li+]
InChIInChI=1S/C16H20N2O2.C12H12O4.C4H12N2.Li/c1-4-20-16(19)14-10-15(13-8-6-5-7-9-13)18(17-14)11-12(2)3;1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9;1-4(2)3-6-5;/h5-10,12H,4,11H2,1-3H3;3-8,13H,2H2,1H3;4,6H,3,5H2,1-2H3;/q;;;+1/p-1/b;10-8-;;
InChIKeyGHFYHRARCIEYBQ-BHMHJQJISA-M
XLogP1.01
TPSA148.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.66
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
[2-(Methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2427703
Ethyl 1-benzyl-3-p-tolyl-1H-pyrazole-5-carboxylate
CID 15990984
Ethyl 4-[(tert-butylamino)methyl]-5-(4-methylphenyl)-1-phenylpyrazole-3-carboxylate
CID 162663061
[2-(Ethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2436306
Ethyl 3-phenyl-1-prop-2-enylpyrazole-5-carboxylate
CID 23724292
ethyl 1-[(2E)-2-hydroxyimino-2-phenylethyl]-3-phenylpyrazole-5-carboxylate
CID 49862764
Ethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate
CID 162656360
Ethyl 1-(2-oxo-2-phenylethyl)-3-phenyl-1H-pyrazole-5-carboxylate
CID 4381557
Ethyl 3-(2-aminobenzoyl)-1-benzylpyrazole-5-carboxylate
CID 44563852
Ethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate;hydrochloride
CID 162657003
Ethyl 1-methyl-5-phenyl-1H-pyrazole-3-carboxylate
CID 7537623

Frequently Asked Questions

What is the IUPAC name of lithium;(Z)-4-ethoxy-3,4-dioxo-1-phenylbut-1-en-1-olate;ethyl 1-(2-methylpropyl)-5-phenylpyrazole-3-carboxylate;2-methylpropylhydrazine?
The IUPAC name of lithium;(Z)-4-ethoxy-3,4-dioxo-1-phenylbut-1-en-1-olate;ethyl 1-(2-methylpropyl)-5-phenylpyrazole-3-carboxylate;2-methylpropylhydrazine (CID 158266648) is lithium;(Z)-4-ethoxy-3,4-dioxo-1-phenylbut-1-en-1-olate;ethyl 1-(2-methylpropyl)-5-phenylpyrazole-3-carboxylate;2-methylpropylhydrazine.
What is the SMILES notation for lithium;(Z)-4-ethoxy-3,4-dioxo-1-phenylbut-1-en-1-olate;ethyl 1-(2-methylpropyl)-5-phenylpyrazole-3-carboxylate;2-methylpropylhydrazine?
The canonical SMILES for lithium;(Z)-4-ethoxy-3,4-dioxo-1-phenylbut-1-en-1-olate;ethyl 1-(2-methylpropyl)-5-phenylpyrazole-3-carboxylate;2-methylpropylhydrazine is CC(C)CNN.CCOC(=O)C(=O)/C=C(\[O-])c1ccccc1.CCOC(=O)c1cc(-c2ccccc2)n(CC(C)C)n1.[Li+].
What is the InChIKey of lithium;(Z)-4-ethoxy-3,4-dioxo-1-phenylbut-1-en-1-olate;ethyl 1-(2-methylpropyl)-5-phenylpyrazole-3-carboxylate;2-methylpropylhydrazine?
The InChIKey is GHFYHRARCIEYBQ-BHMHJQJISA-M. The full InChI is InChI=1S/C16H20N2O2.C12H12O4.C4H12N2.Li/c1-4-20-16(19)14-10-15(13-8-6-5-7-9-13)18(17-14)11-12(2)3;1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9;1-4(2)3-6-5;/h5-10,12H,4,11H2,1-3H3;3-8,13H,2H2,1H3;4,6H,3,5H2,1-2H3;/q;;;+1/p-1/b;10-8-;;.
What are the key properties of lithium;(Z)-4-ethoxy-3,4-dioxo-1-phenylbut-1-en-1-olate;ethyl 1-(2-methylpropyl)-5-phenylpyrazole-3-carboxylate;2-methylpropylhydrazine?
lithium;(Z)-4-ethoxy-3,4-dioxo-1-phenylbut-1-en-1-olate;ethyl 1-(2-methylpropyl)-5-phenylpyrazole-3-carboxylate;2-methylpropylhydrazine has a molecular weight of 586.66 g/mol, XLogP of 1.01, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(Z)-4-ethoxy-3,4-dioxo-1-phenylbut-1-en-1-olate;ethyl 1-(2-methylpropyl)-5-phenylpyrazole-3-carboxylate;2-methylpropylhydrazine is sourced from PubChem (CID 158266648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).