2-(5-methyl-3-nitropyrazol-1-yl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide

C16H19N5O6 — CID 6869782

IUPAC2-(5-methyl-3-nitropyrazol-1-yl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)c(OC)c1OC
InChIInChI=1S/C16H19N5O6/c1-10-7-13(21(23)24)19-20(10)9-14(22)18-17-8-11-5-6-12(25-2)16(27-4)15(11)26-3/h5-8H,9H2,1-4H3,(H,18,22)/b17-8+
InChIKeyKCZLOVYAIFIVAQ-CAOOACKPSA-N
MW377.36 g/mol
LogP1.28
Rot. Bonds8

About 2-(5-methyl-3-nitropyrazol-1-yl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide

2-(5-methyl-3-nitropyrazol-1-yl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 6869782) has the molecular formula C16H19N5O6 and a molecular weight of 377.36 g/mol. Its IUPAC name is 2-(5-methyl-3-nitropyrazol-1-yl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-methyl-3-nitropyrazol-1-yl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID6869782
Molecular FormulaC16H19N5O6
Molecular Weight377.36 g/mol
Exact Mass377.13
IUPAC Name2-(5-methyl-3-nitropyrazol-1-yl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)c(OC)c1OC
InChIInChI=1S/C16H19N5O6/c1-10-7-13(21(23)24)19-20(10)9-14(22)18-17-8-11-5-6-12(25-2)16(27-4)15(11)26-3/h5-8H,9H2,1-4H3,(H,18,22)/b17-8+
InChIKeyKCZLOVYAIFIVAQ-CAOOACKPSA-N
XLogP1.28
TPSA130.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(E)-(3-methoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 6887278
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
2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6902015
(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-acetic acid [1-(2-hydroxy-3-methoxy-phenyl)-meth-(E)-ylidene]-hydrazide
CID 135521452
N'-[(1E)-1-(4-ethoxyphenyl)ethylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 9616960
2-(5-methyl-3-nitropyrazol-1-yl)-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 6868572
N'-[(1E)-1-(4-methoxyphenyl)ethylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 5424841
(5-Methyl-3-nitro-pyrazol-1-yl)-acetic acid [1-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-phenyl]-meth-(Z)-ylidene]-hydrazide
CID 5614919
N'-{(E)-[4-(benzyloxy)-3-bromo-5-methoxyphenyl]methylidene}-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 6881814
N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 1928781
2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 2353576

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide (CID 6869782) is 2-(5-methyl-3-nitropyrazol-1-yl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(5-methyl-3-nitropyrazol-1-yl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(5-methyl-3-nitropyrazol-1-yl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide is COc1ccc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)c(OC)c1OC.
What is the InChIKey of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is KCZLOVYAIFIVAQ-CAOOACKPSA-N. The full InChI is InChI=1S/C16H19N5O6/c1-10-7-13(21(23)24)19-20(10)9-14(22)18-17-8-11-5-6-12(25-2)16(27-4)15(11)26-3/h5-8H,9H2,1-4H3,(H,18,22)/b17-8+.
What are the key properties of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
2-(5-methyl-3-nitropyrazol-1-yl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 377.36 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-nitropyrazol-1-yl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6869782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).