N-(3-methoxy-5-nitrophenyl)-2-(3-nitropyrazol-1-yl)acetamide

C12H11N5O6 — CID 19521559

IUPACN-(3-methoxy-5-nitrophenyl)-2-(3-nitropyrazol-1-yl)acetamide
SMILESCOc1cc(NC(=O)Cn2ccc([N+](=O)[O-])n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N5O6/c1-23-10-5-8(4-9(6-10)16(19)20)13-12(18)7-15-3-2-11(14-15)17(21)22/h2-6H,7H2,1H3,(H,13,18)
InChIKeyXZBUSQUZTAJQGS-UHFFFAOYSA-N
MW321.25 g/mol
LogP1.35
Rot. Bonds6

About N-(3-methoxy-5-nitrophenyl)-2-(3-nitropyrazol-1-yl)acetamide

N-(3-methoxy-5-nitrophenyl)-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 19521559) has the molecular formula C12H11N5O6 and a molecular weight of 321.25 g/mol. Its IUPAC name is N-(3-methoxy-5-nitrophenyl)-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-methoxy-5-nitrophenyl)-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID19521559
Molecular FormulaC12H11N5O6
Molecular Weight321.25 g/mol
Exact Mass321.07
IUPAC NameN-(3-methoxy-5-nitrophenyl)-2-(3-nitropyrazol-1-yl)acetamide
SMILESCOc1cc(NC(=O)Cn2ccc([N+](=O)[O-])n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N5O6/c1-23-10-5-8(4-9(6-10)16(19)20)13-12(18)7-15-3-2-11(14-15)17(21)22/h2-6H,7H2,1H3,(H,13,18)
InChIKeyXZBUSQUZTAJQGS-UHFFFAOYSA-N
XLogP1.35
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 51.35
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'}

Analyze N-(3-methoxy-5-nitrophenyl)-2-(3-nitropyrazol-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-5-nitrophenyl)-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(3-methoxy-5-nitrophenyl)-2-(3-nitropyrazol-1-yl)acetamide (CID 19521559) is N-(3-methoxy-5-nitrophenyl)-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(3-methoxy-5-nitrophenyl)-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(3-methoxy-5-nitrophenyl)-2-(3-nitropyrazol-1-yl)acetamide is COc1cc(NC(=O)Cn2ccc([N+](=O)[O-])n2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-methoxy-5-nitrophenyl)-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is XZBUSQUZTAJQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O6/c1-23-10-5-8(4-9(6-10)16(19)20)13-12(18)7-15-3-2-11(14-15)17(21)22/h2-6H,7H2,1H3,(H,13,18).
What are the key properties of N-(3-methoxy-5-nitrophenyl)-2-(3-nitropyrazol-1-yl)acetamide?
N-(3-methoxy-5-nitrophenyl)-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 321.25 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-5-nitrophenyl)-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19521559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).