N-[(E)-(2-nitrophenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide

C12H11N5O4 — CID 5343497

IUPACN-[(E)-(2-nitrophenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide
SMILESO=C1CC(CC(=O)N/N=C/c2ccccc2[N+](=O)[O-])=NN1
InChIInChI=1S/C12H11N5O4/c18-11(5-9-6-12(19)16-14-9)15-13-7-8-3-1-2-4-10(8)17(20)21/h1-4,7H,5-6H2,(H,15,18)(H,16,19)/b13-7+
InChIKeyYPBTZCDTDKRQIG-NTUHNPAUSA-N
MW289.25 g/mol
LogP0.31
Rot. Bonds5

About N-[(E)-(2-nitrophenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide

N-[(E)-(2-nitrophenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide (PubChem CID 5343497) has the molecular formula C12H11N5O4 and a molecular weight of 289.25 g/mol. Its IUPAC name is N-[(E)-(2-nitrophenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2-nitrophenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide
PubChem CID5343497
Molecular FormulaC12H11N5O4
Molecular Weight289.25 g/mol
Exact Mass289.08
IUPAC NameN-[(E)-(2-nitrophenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide
SMILESO=C1CC(CC(=O)N/N=C/c2ccccc2[N+](=O)[O-])=NN1
InChIInChI=1S/C12H11N5O4/c18-11(5-9-6-12(19)16-14-9)15-13-7-8-3-1-2-4-10(8)17(20)21/h1-4,7H,5-6H2,(H,15,18)(H,16,19)/b13-7+
InChIKeyYPBTZCDTDKRQIG-NTUHNPAUSA-N
XLogP0.31
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-nitrophenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide?
The IUPAC name of N-[(E)-(2-nitrophenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide (CID 5343497) is N-[(E)-(2-nitrophenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide.
What is the SMILES notation for N-[(E)-(2-nitrophenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide?
The canonical SMILES for N-[(E)-(2-nitrophenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide is O=C1CC(CC(=O)N/N=C/c2ccccc2[N+](=O)[O-])=NN1.
What is the InChIKey of N-[(E)-(2-nitrophenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide?
The InChIKey is YPBTZCDTDKRQIG-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H11N5O4/c18-11(5-9-6-12(19)16-14-9)15-13-7-8-3-1-2-4-10(8)17(20)21/h1-4,7H,5-6H2,(H,15,18)(H,16,19)/b13-7+.
What are the key properties of N-[(E)-(2-nitrophenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide?
N-[(E)-(2-nitrophenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide has a molecular weight of 289.25 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-nitrophenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide is sourced from PubChem (CID 5343497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).