4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide

C11H9BrN4O4 — CID 19475245

IUPAC4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C11H9BrN4O4/c1-15-10(7(12)5-13-15)11(18)14-8-3-2-6(16(19)20)4-9(8)17/h2-5,17H,1H3,(H,14,18)
InChIKeyATRIQJVHUBKLCE-UHFFFAOYSA-N
MW341.12 g/mol
LogP2.05
Rot. Bonds3

About 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide

4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 19475245) has the molecular formula C11H9BrN4O4 and a molecular weight of 341.12 g/mol. Its IUPAC name is 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide
PubChem CID19475245
Molecular FormulaC11H9BrN4O4
Molecular Weight341.12 g/mol
Exact Mass339.98
IUPAC Name4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C11H9BrN4O4/c1-15-10(7(12)5-13-15)11(18)14-8-3-2-6(16(19)20)4-9(8)17/h2-5,17H,1H3,(H,14,18)
InChIKeyATRIQJVHUBKLCE-UHFFFAOYSA-N
XLogP2.05
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19475244
4-chloro-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19476028
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19480601
N-(2-hydroxy-4-nitrophenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 19474180
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481190
1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide
CID 19476589
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268434
4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19475048
N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480320
N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478539
4-bromo-2-hydroxy-N-(2-hydroxy-4-nitrophenyl)benzamide
CID 107745262
5-amino-2-bromo-N-(2-hydroxy-4-nitrophenyl)benzamide
CID 107744382

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide (CID 19475245) is 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide is Cn1ncc(Br)c1C(=O)Nc1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is ATRIQJVHUBKLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O4/c1-15-10(7(12)5-13-15)11(18)14-8-3-2-6(16(19)20)4-9(8)17/h2-5,17H,1H3,(H,14,18).
What are the key properties of 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide?
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 341.12 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 19475245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).