N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

C15H17N5O4 — CID 5424841

IUPACN-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCOc1ccc(/C(C)=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C15H17N5O4/c1-10-8-14(20(22)23)18-19(10)9-15(21)17-16-11(2)12-4-6-13(24-3)7-5-12/h4-8H,9H2,1-3H3,(H,17,21)/b16-11+
InChIKeyDPLNAHOWXNOBPE-LFIBNONCSA-N
MW331.33 g/mol
LogP1.65
Rot. Bonds6

About N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 5424841) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID5424841
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC NameN-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCOc1ccc(/C(C)=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C15H17N5O4/c1-10-8-14(20(22)23)18-19(10)9-15(21)17-16-11(2)12-4-6-13(24-3)7-5-12/h4-8H,9H2,1-3H3,(H,17,21)/b16-11+
InChIKeyDPLNAHOWXNOBPE-LFIBNONCSA-N
XLogP1.65
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(4-Methoxy-benzyl)-2-(5-methyl-3-nitro-pyrazol-1-yl)-acetamide
CID 3106231
3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide
CID 6882781
N-[(E)-(3-methoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 6887278
N'-[(E)-(2-hydroxyphenyl)methylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 135549910
N'-[(E)-(2,4-dihydroxyphenyl)methylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 135630422
N'-[(E)-{3-ethoxy-4-[(4-fluorobenzyl)oxy]phenyl}methylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 6884009
1-(4-Methoxyphenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea
CID 4142700
N'-(2-{3-nitro-5-methyl-1H-pyrazol-1-yl}-1-methylethylidene)-4-methoxybenzohydrazide
CID 9616045
N-(4-methoxybenzyl)-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 16193082
N'-[(1E)-1-(4-ethoxyphenyl)ethylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 9616960
2-[4-(1-{[2-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-propionyl]-hydrazono}-ethyl)-phenoxy]-acetamide
CID 6108815
2-(5-methyl-3-nitropyrazol-1-yl)-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 6868572

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (CID 5424841) is N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is COc1ccc(/C(C)=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is DPLNAHOWXNOBPE-LFIBNONCSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-10-8-14(20(22)23)18-19(10)9-15(21)17-16-11(2)12-4-6-13(24-3)7-5-12/h4-8H,9H2,1-3H3,(H,17,21)/b16-11+.
What are the key properties of N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 331.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 5424841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).