N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide

C14H14BrN5O4 — CID 135439754

IUPACN-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCc1cc(C)n(CC(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)n1
InChIInChI=1S/C14H14BrN5O4/c1-8-3-9(2)19(18-8)7-13(21)17-16-6-10-4-11(15)5-12(14(10)22)20(23)24/h3-6,22H,7H2,1-2H3,(H,17,21)/b16-6+
InChIKeyCFQFIYNZSAIIJX-OMCISZLKSA-N
MW396.20 g/mol
LogP2.03
Rot. Bonds5

About N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide

N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide (PubChem CID 135439754) has the molecular formula C14H14BrN5O4 and a molecular weight of 396.20 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
PubChem CID135439754
Molecular FormulaC14H14BrN5O4
Molecular Weight396.20 g/mol
Exact Mass395.02
IUPAC NameN-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCc1cc(C)n(CC(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)n1
InChIInChI=1S/C14H14BrN5O4/c1-8-3-9(2)19(18-8)7-13(21)17-16-6-10-4-11(15)5-12(14(10)22)20(23)24/h3-6,22H,7H2,1-2H3,(H,17,21)/b16-6+
InChIKeyCFQFIYNZSAIIJX-OMCISZLKSA-N
XLogP2.03
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

2-(3,5-Dimethyl-1H-pyrazol-1-YL)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135521475
2-(3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 3414755
N'-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135473316
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 136032711
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)acetamide
CID 137035182
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 2004145
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 3334362
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 3397581
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 3459300
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 3683262
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 3848334
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4163851

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide (CID 135439754) is N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide is Cc1cc(C)n(CC(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)n1.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The InChIKey is CFQFIYNZSAIIJX-OMCISZLKSA-N. The full InChI is InChI=1S/C14H14BrN5O4/c1-8-3-9(2)19(18-8)7-13(21)17-16-6-10-4-11(15)5-12(14(10)22)20(23)24/h3-6,22H,7H2,1-2H3,(H,17,21)/b16-6+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide has a molecular weight of 396.20 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide is sourced from PubChem (CID 135439754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).