6-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide

C11H11BrN6O3 — CID 136890230

IUPAC6-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide
SMILESCc1nn(-c2ccc([N+](=O)[O-])c(/C(N)=N/O)n2)c(C)c1Br
InChIInChI=1S/C11H11BrN6O3/c1-5-9(12)6(2)17(15-5)8-4-3-7(18(20)21)10(14-8)11(13)16-19/h3-4,19H,1-2H3,(H2,13,16)
InChIKeyRGUMZSBHAYNCJR-UHFFFAOYSA-N
MW355.15 g/mol
LogP1.65
Rot. Bonds3

About 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide

6-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide (PubChem CID 136890230) has the molecular formula C11H11BrN6O3 and a molecular weight of 355.15 g/mol. Its IUPAC name is 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide.

Molecular Properties

Compound Name6-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide
PubChem CID136890230
Molecular FormulaC11H11BrN6O3
Molecular Weight355.15 g/mol
Exact Mass354.01
IUPAC Name6-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide
SMILESCc1nn(-c2ccc([N+](=O)[O-])c(/C(N)=N/O)n2)c(C)c1Br
InChIInChI=1S/C11H11BrN6O3/c1-5-9(12)6(2)17(15-5)8-4-3-7(18(20)21)10(14-8)11(13)16-19/h3-4,19H,1-2H3,(H2,13,16)
InChIKeyRGUMZSBHAYNCJR-UHFFFAOYSA-N
XLogP1.65
TPSA132.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-6-(4-hydroxy-3-methylpiperidin-1-yl)-3-nitropyridine-2-carboximidamide
CID 136890211
6-(4-ethylpiperazin-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136768896
N'-hydroxy-6-(4-iodopyrazol-1-yl)-3-nitropyridine-2-carboximidamide
CID 136890236
N'-hydroxy-6-(3-hydroxypyrrolidin-1-yl)-3-nitropyridine-2-carboximidamide
CID 136768975
N'-hydroxy-6-(3-methoxypyrrolidin-1-yl)-3-nitropyridine-2-carboximidamide
CID 136868251
6-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136768980
4-bromo-1-(5-bromo-2-nitrophenyl)-3,5-dimethylpyrazole
CID 65343683
6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136914251
6-ethoxy-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136890257
6-[cyclopropyl(ethyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136768902
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136890369
6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136768970

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide?
The IUPAC name of 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide (CID 136890230) is 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide.
What is the SMILES notation for 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide?
The canonical SMILES for 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide is Cc1nn(-c2ccc([N+](=O)[O-])c(/C(N)=N/O)n2)c(C)c1Br.
What is the InChIKey of 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide?
The InChIKey is RGUMZSBHAYNCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN6O3/c1-5-9(12)6(2)17(15-5)8-4-3-7(18(20)21)10(14-8)11(13)16-19/h3-4,19H,1-2H3,(H2,13,16).
What are the key properties of 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide?
6-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide has a molecular weight of 355.15 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide is sourced from PubChem (CID 136890230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).