N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide

C19H17N5O5 — CID 135517111

IUPACN-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H17N5O5/c1-13-15(19(26)23(22-13)14-7-3-2-4-8-14)11-20-21-18(25)12-29-17-10-6-5-9-16(17)24(27)28/h2-11,22H,12H2,1H3,(H,21,25)/b20-11+
InChIKeyHGQFYWSLFXLYSW-RGVLZGJSSA-N
MW395.38 g/mol
LogP1.91
Rot. Bonds7

About N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide

N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide (PubChem CID 135517111) has the molecular formula C19H17N5O5 and a molecular weight of 395.38 g/mol. Its IUPAC name is N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
PubChem CID135517111
Molecular FormulaC19H17N5O5
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC NameN-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H17N5O5/c1-13-15(19(26)23(22-13)14-7-3-2-4-8-14)11-20-21-18(25)12-29-17-10-6-5-9-16(17)24(27)28/h2-11,22H,12H2,1H3,(H,21,25)/b20-11+
InChIKeyHGQFYWSLFXLYSW-RGVLZGJSSA-N
XLogP1.91
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

3-Methyl-4-(p-phenetidinomethylene)-1-phenyl-2-pyrazolin-5-one
CID 211885
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-{[(tetrahydro-2-furanylmethyl)amino]methylene}-2,4-dihydro-3H-pyrazol-3-one
CID 2909836
N-(2-ethoxyphenyl)-2-[2-(4-nitrobenzylidene)hydrazino]-2-oxoacetamide
CID 5344798
N'-[(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide
CID 135425029
N'-[(Z)-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-2-(4-methyl-2-nitrophenoxy)acetohydrazide
CID 135521420
(4E)-4-{[(2-methoxy-4-nitrophenyl)amino]methylidene}-5-methyl-2-(2-methylphenyl)-2,4-dihydro-3H-pyrazol-3-one
CID 135635102
(4Z)-4-{[(2-methoxyphenyl)amino]methylidene}-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
CID 714280
4-[(2-methoxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one
CID 135497106
N'-(2-Methyl-3-phenyl-2-propenylidene)-2-(2-nitrophenoxy)propanohydrazide
CID 51060951
(4E)-4-{[(2-ethoxyphenyl)amino]methylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 4431070
(4E)-4-{[(2-methoxy-4-nitrophenyl)amino]methylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 5189131
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 2441613

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide (CID 135517111) is N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
The InChIKey is HGQFYWSLFXLYSW-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17N5O5/c1-13-15(19(26)23(22-13)14-7-3-2-4-8-14)11-20-21-18(25)12-29-17-10-6-5-9-16(17)24(27)28/h2-11,22H,12H2,1H3,(H,21,25)/b20-11+.
What are the key properties of N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide has a molecular weight of 395.38 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 135517111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).