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

C20H19N5O5 — CID 135521420

IUPAC2-(4-methyl-2-nitrophenoxy)-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)N/N=C\c2c(C)[nH]n(-c3ccccc3)c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N5O5/c1-13-8-9-18(17(10-13)25(28)29)30-12-19(26)22-21-11-16-14(2)23-24(20(16)27)15-6-4-3-5-7-15/h3-11,23H,12H2,1-2H3,(H,22,26)/b21-11-
InChIKeyVMZDEGFBMCPLEU-NHDPSOOVSA-N
MW409.40 g/mol
LogP2.22
Rot. Bonds7

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

2-(4-methyl-2-nitrophenoxy)-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide (PubChem CID 135521420) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-(4-methyl-2-nitrophenoxy)-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-methyl-2-nitrophenoxy)-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
PubChem CID135521420
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name2-(4-methyl-2-nitrophenoxy)-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)N/N=C\c2c(C)[nH]n(-c3ccccc3)c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N5O5/c1-13-8-9-18(17(10-13)25(28)29)30-12-19(26)22-21-11-16-14(2)23-24(20(16)27)15-6-4-3-5-7-15/h3-11,23H,12H2,1-2H3,(H,22,26)/b21-11-
InChIKeyVMZDEGFBMCPLEU-NHDPSOOVSA-N
XLogP2.22
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.22
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

N'-[(E)-(4-hydroxy-3-nitrophenyl)methylidene]-2-(2-nitrophenoxy)acetohydrazide
CID 135439703
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-{[(tetrahydro-2-furanylmethyl)amino]methylene}-2,4-dihydro-3H-pyrazol-3-one
CID 2909836
4-[(benzylamino)methylene]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,4-dihydro-3H-pyrazol-3-one
CID 2910230
N-(2-ethoxyphenyl)-2-[2-(4-nitrobenzylidene)hydrazino]-2-oxoacetamide
CID 5344798
2-[4-(Benzoyl-hydrazonomethyl)-phenoxy]-N-(4-nitro-phenyl)-acetamide
CID 9593398
2-(4-Methylphenoxy)-N'-[(E)-[5-nitro-2-(piperidin-1-YL)phenyl]methylidene]acetohydrazide
CID 9595662
N'-[(E)-{2-[cyclohexyl(methyl)amino]-5-nitrophenyl}methylidene]-2-phenoxyacetohydrazide
CID 9692996
N'-[(E)-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-2-(2-nitrophenoxy)acetohydrazide
CID 135517111
N'-[(1Z)-(4-hydroxy-3-nitrophenyl)methylene]-2-(4-methyl-2-nitrophenoxy)acetohydrazide
CID 135472784
2-(4-Methyl-2-nitrophenoxy)-N'-[(Z)-(4-methylphenyl)methylidene]acetohydrazide
CID 5393383
2-(4-ethylphenoxy)-N'-[(1E)-(2-morpholin-4-yl-5-nitrophenyl)methylene]acetohydrazide
CID 9597450
N'-[(1E)-(2-azepan-1-yl-5-nitrophenyl)methylene]-2-(4-ethylphenoxy)acetohydrazide
CID 9597459

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-nitrophenoxy)-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-methyl-2-nitrophenoxy)-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide (CID 135521420) is 2-(4-methyl-2-nitrophenoxy)-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-methyl-2-nitrophenoxy)-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-methyl-2-nitrophenoxy)-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide is Cc1ccc(OCC(=O)N/N=C\c2c(C)[nH]n(-c3ccccc3)c2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methyl-2-nitrophenoxy)-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is VMZDEGFBMCPLEU-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H19N5O5/c1-13-8-9-18(17(10-13)25(28)29)30-12-19(26)22-21-11-16-14(2)23-24(20(16)27)15-6-4-3-5-7-15/h3-11,23H,12H2,1-2H3,(H,22,26)/b21-11-.
What are the key properties of 2-(4-methyl-2-nitrophenoxy)-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
2-(4-methyl-2-nitrophenoxy)-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 409.40 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-nitrophenoxy)-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 135521420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).