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

C16H20N4O6 — CID 55847698

IUPAC2-(3-nitropyrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide
SMILESCOc1cc(C(C)NC(=O)Cn2ccc([N+](=O)[O-])n2)cc(OC)c1OC
InChIInChI=1S/C16H20N4O6/c1-10(11-7-12(24-2)16(26-4)13(8-11)25-3)17-15(21)9-19-6-5-14(18-19)20(22)23/h5-8,10H,9H2,1-4H3,(H,17,21)
InChIKeyYKQPHGRGAOXAEL-UHFFFAOYSA-N
MW364.36 g/mol
LogP1.69
Rot. Bonds8

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

2-(3-nitropyrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide (PubChem CID 55847698) has the molecular formula C16H20N4O6 and a molecular weight of 364.36 g/mol. Its IUPAC name is 2-(3-nitropyrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-nitropyrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide
PubChem CID55847698
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC Name2-(3-nitropyrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide
SMILESCOc1cc(C(C)NC(=O)Cn2ccc([N+](=O)[O-])n2)cc(OC)c1OC
InChIInChI=1S/C16H20N4O6/c1-10(11-7-12(24-2)16(26-4)13(8-11)25-3)17-15(21)9-19-6-5-14(18-19)20(22)23/h5-8,10H,9H2,1-4H3,(H,17,21)
InChIKeyYKQPHGRGAOXAEL-UHFFFAOYSA-N
XLogP1.69
TPSA117.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate
CID 47415830
2-(3-nitropyrazol-1-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103725978
(2R)-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid
CID 78986511
2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid
CID 113415838
N-(1-hydroxypentan-3-yl)-2-(3-nitropyrazol-1-yl)acetamide
CID 115767353
2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanedioic acid
CID 62112095
N-(2-hydroxy-3-methylbutyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 115744501
1-(5-fluoro-2-methoxyphenyl)-2-(3-nitropyrazol-1-yl)ethanone
CID 62025489
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521685
N-[1-[2-(difluoromethoxy)phenyl]propyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 55849911
N-(3-methoxypropyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521736
N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521512

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitropyrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(3-nitropyrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide (CID 55847698) is 2-(3-nitropyrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-nitropyrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3-nitropyrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide is COc1cc(C(C)NC(=O)Cn2ccc([N+](=O)[O-])n2)cc(OC)c1OC.
What is the InChIKey of 2-(3-nitropyrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide?
The InChIKey is YKQPHGRGAOXAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O6/c1-10(11-7-12(24-2)16(26-4)13(8-11)25-3)17-15(21)9-19-6-5-14(18-19)20(22)23/h5-8,10H,9H2,1-4H3,(H,17,21).
What are the key properties of 2-(3-nitropyrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide?
2-(3-nitropyrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide has a molecular weight of 364.36 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitropyrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 55847698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).