2-bromo-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide

C11H9BrN4O3 — CID 104620185

IUPAC2-bromo-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide
SMILESCc1cn[nH]c1NC(=O)c1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C11H9BrN4O3/c1-6-5-13-15-10(6)14-11(17)7-3-2-4-8(9(7)12)16(18)19/h2-5H,1H3,(H2,13,14,15,17)
InChIKeyXUYFNVJQFCNFTG-UHFFFAOYSA-N
MW325.12 g/mol
LogP2.64
Rot. Bonds3

About 2-bromo-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide

2-bromo-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide (PubChem CID 104620185) has the molecular formula C11H9BrN4O3 and a molecular weight of 325.12 g/mol. Its IUPAC name is 2-bromo-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide
PubChem CID104620185
Molecular FormulaC11H9BrN4O3
Molecular Weight325.12 g/mol
Exact Mass323.99
IUPAC Name2-bromo-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide
SMILESCc1cn[nH]c1NC(=O)c1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C11H9BrN4O3/c1-6-5-13-15-10(6)14-11(17)7-3-2-4-8(9(7)12)16(18)19/h2-5H,1H3,(H2,13,14,15,17)
InChIKeyXUYFNVJQFCNFTG-UHFFFAOYSA-N
XLogP2.64
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 52.64
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

2-methoxy-N-(4-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide
CID 104620167
2-chloro-N-(4-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide
CID 112691406
5-chloro-N-(4-methyl-1H-pyrazol-5-yl)-2-nitrobenzamide
CID 115629952
4,5-difluoro-N-(4-methyl-1H-pyrazol-5-yl)-2-nitrobenzamide
CID 115630128
3-bromo-2-chloro-N-(4-methyl-1H-pyrazol-5-yl)benzamide
CID 103990810
3-bromo-2-fluoro-N-(4-methyl-1H-pyrazol-5-yl)benzamide
CID 106547271
2-iodo-3-methyl-N-(4-methyl-1H-pyrazol-5-yl)benzamide
CID 113236904
N-(4-methyl-1H-pyrazol-5-yl)-5-nitrothiophene-2-carboxamide
CID 112691284
2-(methylamino)-N-(4-methyl-1H-pyrazol-5-yl)benzamide
CID 104619425
4-fluoro-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide
CID 112691335
N-(4-ethyl-1H-pyrazol-5-yl)-2-methoxy-3-nitrobenzamide
CID 104620300
2-methyl-N-(4-methyl-1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 115629960

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide?
The IUPAC name of 2-bromo-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide (CID 104620185) is 2-bromo-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide?
The canonical SMILES for 2-bromo-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide is Cc1cn[nH]c1NC(=O)c1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of 2-bromo-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide?
The InChIKey is XUYFNVJQFCNFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O3/c1-6-5-13-15-10(6)14-11(17)7-3-2-4-8(9(7)12)16(18)19/h2-5H,1H3,(H2,13,14,15,17).
What are the key properties of 2-bromo-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide?
2-bromo-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide has a molecular weight of 325.12 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide is sourced from PubChem (CID 104620185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).