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

C13H13N5O4 — CID 2878758

IUPAC2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-nitrophenyl)methylideneamino]acetamide
SMILESCC1=NNC(=O)C1CC(=O)NN=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N5O4/c1-8-11(13(20)17-15-8)6-12(19)16-14-7-9-3-2-4-10(5-9)18(21)22/h2-5,7,11H,6H2,1H3,(H,16,19)(H,17,20)
InChIKeyJKCDGBOIXHVZJB-UHFFFAOYSA-N
MW303.28 g/mol
LogP0.56
Rot. Bonds5

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

2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-nitrophenyl)methylideneamino]acetamide (PubChem CID 2878758) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-nitrophenyl)methylideneamino]acetamide
PubChem CID2878758
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC Name2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-nitrophenyl)methylideneamino]acetamide
SMILESCC1=NNC(=O)C1CC(=O)NN=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N5O4/c1-8-11(13(20)17-15-8)6-12(19)16-14-7-9-3-2-4-10(5-9)18(21)22/h2-5,7,11H,6H2,1H3,(H,16,19)(H,17,20)
InChIKeyJKCDGBOIXHVZJB-UHFFFAOYSA-N
XLogP0.56
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 50.56
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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Related Compounds

N-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 5405345
2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 2875260
2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-(pyridin-3-ylmethylideneamino)acetamide
CID 3787566
2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 5402530
N-[(Z)-(4-bromophenyl)methylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 5415045
N-[(3-nitrophenyl)methylideneamino]-N'-[(Z)-(3-nitrophenyl)methylideneamino]pentanediamide
CID 5380788
N-[(E)-(3-nitrophenyl)methylideneamino]butanamide
CID 19629163
N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride
CID 171156835
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 136803648
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide
CID 135473330
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 5405360
4-hydroxy-N-[(3-nitrophenyl)methylideneamino]pentanamide
CID 2832941

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-nitrophenyl)methylideneamino]acetamide (CID 2878758) is 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-nitrophenyl)methylideneamino]acetamide is CC1=NNC(=O)C1CC(=O)NN=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is JKCDGBOIXHVZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4/c1-8-11(13(20)17-15-8)6-12(19)16-14-7-9-3-2-4-10(5-9)18(21)22/h2-5,7,11H,6H2,1H3,(H,16,19)(H,17,20).
What are the key properties of 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-nitrophenyl)methylideneamino]acetamide?
2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 303.28 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 2878758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).