N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

C18H22N6O5 — CID 6108815

IUPACN-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESC/C(=N/NC(=O)C(C)n1nc(C)c([N+](=O)[O-])c1C)c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C18H22N6O5/c1-10(14-5-7-15(8-6-14)29-9-16(19)25)20-21-18(26)13(4)23-12(3)17(24(27)28)11(2)22-23/h5-8,13H,9H2,1-4H3,(H2,19,25)(H,21,26)/b20-10-
InChIKeyTZIINHOWTVNJHE-JMIUGGIZSA-N
MW402.41 g/mol
LogP1.37
Rot. Bonds8

About N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 6108815) has the molecular formula C18H22N6O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID6108815
Molecular FormulaC18H22N6O5
Molecular Weight402.41 g/mol
Exact Mass402.17
IUPAC NameN-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESC/C(=N/NC(=O)C(C)n1nc(C)c([N+](=O)[O-])c1C)c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C18H22N6O5/c1-10(14-5-7-15(8-6-14)29-9-16(19)25)20-21-18(26)13(4)23-12(3)17(24(27)28)11(2)22-23/h5-8,13H,9H2,1-4H3,(H2,19,25)(H,21,26)/b20-10-
InChIKeyTZIINHOWTVNJHE-JMIUGGIZSA-N
XLogP1.37
TPSA154.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.37
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'}

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Related Compounds

2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-[(1E)-1-(4-hydroxy-3-methoxyphenyl)ethylidene]acetohydrazide
CID 135613620
ethyl (3,5-dimethyl-4-{[(3-methyl-4-nitrophenoxy)acetyl]amino}-1H-pyrazol-1-yl)acetate
CID 1507006
2-(4-Methylphenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 2548102
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(4-methoxybenzyl)butanamide
CID 5056530
[2-[2-(3,4-Diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 24982871
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-[(1E)-1-(2-hydroxyphenyl)ethylidene]propanehydrazide
CID 135517113
N'-[(1E)-1-(4-ethoxyphenyl)ethylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 9616960
ethyl (4-{[(3,4-dimethylphenoxy)acetyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetate
CID 1507425
(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-acetic acid [1-(4-hydroxy-phenyl)-eth-(E)-ylidene]-hydrazide
CID 135517115
N'-[(1E)-1-(4-methoxyphenyl)ethylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 5424841
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-[(E)-(4-methoxyphenyl)methylidene]acetohydrazide
CID 6890183
2-(3,5-dimethyl-1H-pyrazol-1-yl)-N'-(4-ethoxybenzylidene)acetohydrazide
CID 9557338

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 6108815) is N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is C/C(=N/NC(=O)C(C)n1nc(C)c([N+](=O)[O-])c1C)c1ccc(OCC(N)=O)cc1.
What is the InChIKey of N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is TZIINHOWTVNJHE-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H22N6O5/c1-10(14-5-7-15(8-6-14)29-9-16(19)25)20-21-18(26)13(4)23-12(3)17(24(27)28)11(2)22-23/h5-8,13H,9H2,1-4H3,(H2,19,25)(H,21,26)/b20-10-.
What are the key properties of N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 402.41 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 6108815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).