2-bromo-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide

C12H11BrN4O3 — CID 63302524

IUPAC2-bromo-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
SMILESCn1nccc1CNC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H11BrN4O3/c1-16-9(4-5-15-16)7-14-12(18)10-6-8(17(19)20)2-3-11(10)13/h2-6H,7H2,1H3,(H,14,18)
InChIKeyADEVBWPJOFULMK-UHFFFAOYSA-N
MW339.15 g/mol
LogP2.02
Rot. Bonds4

About 2-bromo-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide

2-bromo-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide (PubChem CID 63302524) has the molecular formula C12H11BrN4O3 and a molecular weight of 339.15 g/mol. Its IUPAC name is 2-bromo-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
PubChem CID63302524
Molecular FormulaC12H11BrN4O3
Molecular Weight339.15 g/mol
Exact Mass338.00
IUPAC Name2-bromo-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
SMILESCn1nccc1CNC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H11BrN4O3/c1-16-9(4-5-15-16)7-14-12(18)10-6-8(17(19)20)2-3-11(10)13/h2-6H,7H2,1H3,(H,14,18)
InChIKeyADEVBWPJOFULMK-UHFFFAOYSA-N
XLogP2.02
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
CID 63302246
4-bromo-N-[(2-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 63302297
2-bromo-5-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106415796
5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide
CID 62046517
5-bromo-2-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 36886831
4-bromo-2-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 47466003
3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 63302478
4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19292599
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide
CID 62657860
2-amino-N-(2-methylpyrazol-3-yl)-5-nitrobenzamide
CID 62161256
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide
CID 831767

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-bromo-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide (CID 63302524) is 2-bromo-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-bromo-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide is Cn1nccc1CNC(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide?
The InChIKey is ADEVBWPJOFULMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O3/c1-16-9(4-5-15-16)7-14-12(18)10-6-8(17(19)20)2-3-11(10)13/h2-6H,7H2,1H3,(H,14,18).
What are the key properties of 2-bromo-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide?
2-bromo-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide has a molecular weight of 339.15 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 63302524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).