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

C12H11BrN4O3 — CID 63302297

IUPAC4-bromo-N-[(2-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
SMILESCn1nccc1CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11BrN4O3/c1-16-9(4-5-15-16)7-14-12(18)8-2-3-10(13)11(6-8)17(19)20/h2-6H,7H2,1H3,(H,14,18)
InChIKeyZOOZETSWLFZKRC-UHFFFAOYSA-N
MW339.15 g/mol
LogP2.02
Rot. Bonds4

About 4-bromo-N-[(2-methylpyrazol-3-yl)methyl]-3-nitrobenzamide

4-bromo-N-[(2-methylpyrazol-3-yl)methyl]-3-nitrobenzamide (PubChem CID 63302297) has the molecular formula C12H11BrN4O3 and a molecular weight of 339.15 g/mol. Its IUPAC name is 4-bromo-N-[(2-methylpyrazol-3-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-[(2-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
PubChem CID63302297
Molecular FormulaC12H11BrN4O3
Molecular Weight339.15 g/mol
Exact Mass338.00
IUPAC Name4-bromo-N-[(2-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
SMILESCn1nccc1CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11BrN4O3/c1-16-9(4-5-15-16)7-14-12(18)8-2-3-10(13)11(6-8)17(19)20/h2-6H,7H2,1H3,(H,14,18)
InChIKeyZOOZETSWLFZKRC-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

3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 63302478
2-bromo-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
CID 63302524
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 61052023
4-bromo-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106415790
5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide
CID 62046517
4-bromo-3-nitro-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 61283343
4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitrobenzamide
CID 47862981
3-bromo-5-chloro-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 103826536
4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 4885299
3-methyl-4-(methylamino)-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 63303526
2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
CID 63302246
3-amino-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 63304139

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-methylpyrazol-3-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-[(2-methylpyrazol-3-yl)methyl]-3-nitrobenzamide (CID 63302297) is 4-bromo-N-[(2-methylpyrazol-3-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-[(2-methylpyrazol-3-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-[(2-methylpyrazol-3-yl)methyl]-3-nitrobenzamide is Cn1nccc1CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-[(2-methylpyrazol-3-yl)methyl]-3-nitrobenzamide?
The InChIKey is ZOOZETSWLFZKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O3/c1-16-9(4-5-15-16)7-14-12(18)8-2-3-10(13)11(6-8)17(19)20/h2-6H,7H2,1H3,(H,14,18).
What are the key properties of 4-bromo-N-[(2-methylpyrazol-3-yl)methyl]-3-nitrobenzamide?
4-bromo-N-[(2-methylpyrazol-3-yl)methyl]-3-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 4-bromo-N-[(2-methylpyrazol-3-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 63302297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).