2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide

C13H17BrN6O3 — CID 19531252

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide
SMILESCCn1ccc(CN(C)C(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)n1
InChIInChI=1S/C13H17BrN6O3/c1-4-18-6-5-10(15-18)7-17(3)11(21)8-19-9(2)12(14)13(16-19)20(22)23/h5-6H,4,7-8H2,1-3H3
InChIKeyXSADPBAFSBIREU-UHFFFAOYSA-N
MW385.22 g/mol
LogP1.74
Rot. Bonds6

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide (PubChem CID 19531252) has the molecular formula C13H17BrN6O3 and a molecular weight of 385.22 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide
PubChem CID19531252
Molecular FormulaC13H17BrN6O3
Molecular Weight385.22 g/mol
Exact Mass384.05
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide
SMILESCCn1ccc(CN(C)C(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)n1
InChIInChI=1S/C13H17BrN6O3/c1-4-18-6-5-10(15-18)7-17(3)11(21)8-19-9(2)12(14)13(16-19)20(22)23/h5-6H,4,7-8H2,1-3H3
InChIKeyXSADPBAFSBIREU-UHFFFAOYSA-N
XLogP1.74
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 51.74
H-Bond Donors ≤ 50
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

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide
CID 19531246
N-[(1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19531270
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide
CID 19531240
N-[(1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methylpyrazol-1-yl)acetamide
CID 19531117
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide
CID 19531133
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide
CID 19529447
N-[(1-ethylpyrazol-3-yl)methyl]-N,3-dimethyl-4-nitrobenzamide
CID 19449830
N-[(1-ethylpyrazol-3-yl)methyl]-N-methyl-3-(5-methylpyrazol-1-yl)propanamide
CID 19558354
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 19531250
N-[(1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 19515238
N-[(1-ethylpyrazol-3-yl)methyl]-3-(4-iodo-5-methylpyrazol-1-yl)-N-methylpropanamide
CID 19558406
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19529556

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide (CID 19531252) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide is CCn1ccc(CN(C)C(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)n1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide?
The InChIKey is XSADPBAFSBIREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN6O3/c1-4-18-6-5-10(15-18)7-17(3)11(21)8-19-9(2)12(14)13(16-19)20(22)23/h5-6H,4,7-8H2,1-3H3.
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide has a molecular weight of 385.22 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 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-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 19531252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).