4-bromo-3-nitro-N-(1H-pyrazol-5-ylmethyl)benzamide

C11H9BrN4O3 — CID 61283343

IUPAC4-bromo-3-nitro-N-(1H-pyrazol-5-ylmethyl)benzamide
SMILESO=C(NCc1ccn[nH]1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9BrN4O3/c12-9-2-1-7(5-10(9)16(18)19)11(17)13-6-8-3-4-14-15-8/h1-5H,6H2,(H,13,17)(H,14,15)
InChIKeyPFMUUDZFYNZROE-UHFFFAOYSA-N
MW325.12 g/mol
LogP2.01
Rot. Bonds4

About 4-bromo-3-nitro-N-(1H-pyrazol-5-ylmethyl)benzamide

4-bromo-3-nitro-N-(1H-pyrazol-5-ylmethyl)benzamide (PubChem CID 61283343) has the molecular formula C11H9BrN4O3 and a molecular weight of 325.12 g/mol. Its IUPAC name is 4-bromo-3-nitro-N-(1H-pyrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-bromo-3-nitro-N-(1H-pyrazol-5-ylmethyl)benzamide
PubChem CID61283343
Molecular FormulaC11H9BrN4O3
Molecular Weight325.12 g/mol
Exact Mass323.99
IUPAC Name4-bromo-3-nitro-N-(1H-pyrazol-5-ylmethyl)benzamide
SMILESO=C(NCc1ccn[nH]1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9BrN4O3/c12-9-2-1-7(5-10(9)16(18)19)11(17)13-6-8-3-4-14-15-8/h1-5H,6H2,(H,13,17)(H,14,15)
InChIKeyPFMUUDZFYNZROE-UHFFFAOYSA-N
XLogP2.01
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-bromo-4-fluoro-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 103706824
4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 4885299
4-bromo-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106415790
4-bromo-N-[(2-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 63302297
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
N-methyl-4-nitro-3-(1H-pyrazol-5-ylmethylamino)benzamide
CID 82989009
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 61052023
4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitrobenzamide
CID 47862981
4-iodo-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 47204233
6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid
CID 43238430
2-oxo-N-(1H-pyrazol-5-ylmethyl)-1H-pyridine-4-carboxamide
CID 103764061
4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide
CID 60659323

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-N-(1H-pyrazol-5-ylmethyl)benzamide?
The IUPAC name of 4-bromo-3-nitro-N-(1H-pyrazol-5-ylmethyl)benzamide (CID 61283343) is 4-bromo-3-nitro-N-(1H-pyrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-bromo-3-nitro-N-(1H-pyrazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-bromo-3-nitro-N-(1H-pyrazol-5-ylmethyl)benzamide is O=C(NCc1ccn[nH]1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-3-nitro-N-(1H-pyrazol-5-ylmethyl)benzamide?
The InChIKey is PFMUUDZFYNZROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O3/c12-9-2-1-7(5-10(9)16(18)19)11(17)13-6-8-3-4-14-15-8/h1-5H,6H2,(H,13,17)(H,14,15).
What are the key properties of 4-bromo-3-nitro-N-(1H-pyrazol-5-ylmethyl)benzamide?
4-bromo-3-nitro-N-(1H-pyrazol-5-ylmethyl)benzamide has a molecular weight of 325.12 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-N-(1H-pyrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 61283343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).