N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide

C13H11BrN4O5 — CID 1101533

IUPACN-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H11BrN4O5/c1-7-12(14)13(18(20)21)16-17(7)5-11(19)15-8-2-3-9-10(4-8)23-6-22-9/h2-4H,5-6H2,1H3,(H,15,19)
InChIKeyXJLCFTACKSVKNQ-UHFFFAOYSA-N
MW383.16 g/mol
LogP2.23
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide

N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 1101533) has the molecular formula C13H11BrN4O5 and a molecular weight of 383.16 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID1101533
Molecular FormulaC13H11BrN4O5
Molecular Weight383.16 g/mol
Exact Mass381.99
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H11BrN4O5/c1-7-12(14)13(18(20)21)16-17(7)5-11(19)15-8-2-3-9-10(4-8)23-6-22-9/h2-4H,5-6H2,1H3,(H,15,19)
InChIKeyXJLCFTACKSVKNQ-UHFFFAOYSA-N
XLogP2.23
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.16
LogP ≤ 52.23
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'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2425463
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 1203728
N-[3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide
CID 19529749
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2,3-dimethylphenyl)acetamide
CID 19529547
N-(1,3-benzodioxol-5-yl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665617
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide
CID 1101534
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 2981348
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1257235
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide
CID 19529803
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
CID 19529606
N-(1,3-benzodioxol-5-yl)-2-[6-oxo-3-(2,4,5-trimethylphenyl)pyridazin-1-yl]acetamide
CID 7672290
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide
CID 19529656

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide (CID 1101533) is N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is XJLCFTACKSVKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O5/c1-7-12(14)13(18(20)21)16-17(7)5-11(19)15-8-2-3-9-10(4-8)23-6-22-9/h2-4H,5-6H2,1H3,(H,15,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 383.16 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 1101533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).