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

C13H13N5O4 — CID 6884838

IUPAC2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
SMILESCc1[nH][nH]c(=O)c1CC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N5O4/c1-8-11(13(20)17-15-8)6-12(19)16-14-7-9-2-4-10(5-3-9)18(21)22/h2-5,7H,6H2,1H3,(H,16,19)(H2,15,17,20)/b14-7+
InChIKeyDPLVKRPPRNZJPZ-VGOFMYFVSA-N
MW303.28 g/mol
LogP0.61
Rot. Bonds5

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

2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide (PubChem CID 6884838) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
PubChem CID6884838
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC Name2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
SMILESCc1[nH][nH]c(=O)c1CC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N5O4/c1-8-11(13(20)17-15-8)6-12(19)16-14-7-9-2-4-10(5-3-9)18(21)22/h2-5,7H,6H2,1H3,(H,16,19)(H2,15,17,20)/b14-7+
InChIKeyDPLVKRPPRNZJPZ-VGOFMYFVSA-N
XLogP0.61
TPSA133.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 6069999
2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-(thiophen-2-ylmethylideneamino)acetamide
CID 681491
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
ethyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6899031
5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 760769
methyl 4-[[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoylhydrazinylidene]methyl]benzoate
CID 1405159
2-(4-nitrophenoxy)-N-[[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3514578
methyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6898768
methyl N-[(Z)-(4-nitrophenyl)methylideneamino]carbamate
CID 5417428
methyl N-[(4-nitrophenyl)methylideneamino]carbamate
CID 909440
N-(4-chlorophenyl)-N'-[(4-nitrophenyl)methylideneamino]butanediamide
CID 2293023
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 5333773

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide (CID 6884838) is 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide is Cc1[nH][nH]c(=O)c1CC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The InChIKey is DPLVKRPPRNZJPZ-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H13N5O4/c1-8-11(13(20)17-15-8)6-12(19)16-14-7-9-2-4-10(5-3-9)18(21)22/h2-5,7H,6H2,1H3,(H,16,19)(H2,15,17,20)/b14-7+.
What are the key properties of 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide has a molecular weight of 303.28 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6884838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).