[2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C21H19N5O6 — CID 1128802

IUPAC[2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCCOc1cc(C=NNC(=O)c2cc(C)[nH]n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19N5O6/c1-3-31-19-11-14(12-22-25-20(27)17-10-13(2)23-24-17)4-9-18(19)32-21(28)15-5-7-16(8-6-15)26(29)30/h4-12H,3H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyGKONRWIZVYDHGN-UHFFFAOYSA-N
MW437.41 g/mol
LogP3.01
Rot. Bonds8

About [2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 1128802) has the molecular formula C21H19N5O6 and a molecular weight of 437.41 g/mol. Its IUPAC name is [2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID1128802
Molecular FormulaC21H19N5O6
Molecular Weight437.41 g/mol
Exact Mass437.13
IUPAC Name[2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCCOc1cc(C=NNC(=O)c2cc(C)[nH]n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19N5O6/c1-3-31-19-11-14(12-22-25-20(27)17-10-13(2)23-24-17)4-9-18(19)32-21(28)15-5-7-16(8-6-15)26(29)30/h4-12H,3H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyGKONRWIZVYDHGN-UHFFFAOYSA-N
XLogP3.01
TPSA148.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5342941
N'-(3-Ethoxy-4-HO-benzylidene)-3-(3-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 135405834
N'-(2-HO-3-Methoxybenzylidene)-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 135423289
5-(4-Meo-PH)-2H-pyrazole-3-carboxylic acid (3,4,5-tri-meo-benzylidene)-hydrazide
CID 5726113
3-(1,3-benzodioxol-5-yl)-N'-[(E)-(4-nitrophenyl)methylidene]-1H-pyrazole-5-carbohydrazide
CID 6888879
3(1,3-Benzodioxol-5-YL)-N'-(3,4-DI-meo-benzylidene)-1H-pyrazole-5-carbohydrazide
CID 9663567
3-(1,3-benzodioxol-5-yl)-N'-[(E)-(3-nitrophenyl)methylidene]-1H-pyrazole-5-carbohydrazide
CID 6888970
(E)-3-(3-ethoxyphenyl)-N'-((E)-3-phenylallylidene)-1H-pyrazole-5-carbohydrazide
CID 1554068
(E)-N'-(4-hydroxy-3-methoxybenzylidene)-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 135642309
N'-((1E)-1-(3,4-dimethoxyphenyl)ethylidene)-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 1356476
N'-(3-Ethoxy-2-hydroxybenzylidene)3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 135644315
N'-(3,4-Dimethoxybenzylidene)-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 5336141

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 1128802) is [2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is CCOc1cc(C=NNC(=O)c2cc(C)[nH]n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is GKONRWIZVYDHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O6/c1-3-31-19-11-14(12-22-25-20(27)17-10-13(2)23-24-17)4-9-18(19)32-21(28)15-5-7-16(8-6-15)26(29)30/h4-12H,3H2,1-2H3,(H,23,24)(H,25,27).
What are the key properties of [2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 437.41 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 1128802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).