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

C16H19BrN4O5 — CID 1220672

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc1OC
InChIInChI=1S/C16H19BrN4O5/c1-10-15(17)16(21(23)24)19-20(10)9-14(22)18-7-6-11-4-5-12(25-2)13(8-11)26-3/h4-5,8H,6-7,9H2,1-3H3,(H,18,22)
InChIKeyZSCYTFHITASAHD-UHFFFAOYSA-N
MW427.26 g/mol
LogP2.24
Rot. Bonds8

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 1220672) has the molecular formula C16H19BrN4O5 and a molecular weight of 427.26 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID1220672
Molecular FormulaC16H19BrN4O5
Molecular Weight427.26 g/mol
Exact Mass426.05
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc1OC
InChIInChI=1S/C16H19BrN4O5/c1-10-15(17)16(21(23)24)19-20(10)9-14(22)18-7-6-11-4-5-12(25-2)13(8-11)26-3/h4-5,8H,6-7,9H2,1-3H3,(H,18,22)
InChIKeyZSCYTFHITASAHD-UHFFFAOYSA-N
XLogP2.24
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]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 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 1220672) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc1OC.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is ZSCYTFHITASAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O5/c1-10-15(17)16(21(23)24)19-20(10)9-14(22)18-7-6-11-4-5-12(25-2)13(8-11)26-3/h4-5,8H,6-7,9H2,1-3H3,(H,18,22).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 427.26 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 1220672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).