[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C21H18N4O3 — CID 8850680

IUPAC[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)NN=C(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C21H18N4O3/c1-15-12-23-18(13-22-15)21(27)28-14-19(26)24-25-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13H,14H2,1H3,(H,24,26)
InChIKeyKGIQQPIGRGHSNJ-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.51
Rot. Bonds6

About [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 8850680) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID8850680
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)NN=C(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C21H18N4O3/c1-15-12-23-18(13-22-15)21(27)28-14-19(26)24-25-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13H,14H2,1H3,(H,24,26)
InChIKeyKGIQQPIGRGHSNJ-UHFFFAOYSA-N
XLogP2.51
TPSA93.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-benzamido-2-oxoethyl) 5-methylpyrazine-2-carboxylate
CID 7950061
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methylpyrazine-2-carboxylate
CID 7760622
[2-[2-[[2-(5-methylpyrazine-2-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524473
[2-(3-acetylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2337047
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 5-methylpyrazine-2-carboxylate
CID 30583280
[2-(2,6-diethylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2338086
[2-(2-methoxyanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2391136
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199802
[2-(3-acetamidoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7760422
[2-(3-methylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2337979
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2645874
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7950190

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 8850680) is [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCC(=O)NN=C(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is KGIQQPIGRGHSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-15-12-23-18(13-22-15)21(27)28-14-19(26)24-25-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13H,14H2,1H3,(H,24,26).
What are the key properties of [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 8850680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).