N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide

C19H17N5O4 — CID 135458236

IUPACN-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/NC(=O)c3cccc([N+](=O)[O-])c3)c2=O)cc1
InChIInChI=1S/C19H17N5O4/c1-12-6-8-15(9-7-12)23-19(26)17(13(2)22-23)11-20-21-18(25)14-4-3-5-16(10-14)24(27)28/h3-11,22H,1-2H3,(H,21,25)/b20-11+
InChIKeyKWYXYVFXYFEACH-RGVLZGJSSA-N
MW379.38 g/mol
LogP2.45
Rot. Bonds5

About N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide

N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide (PubChem CID 135458236) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
PubChem CID135458236
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC NameN-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/NC(=O)c3cccc([N+](=O)[O-])c3)c2=O)cc1
InChIInChI=1S/C19H17N5O4/c1-12-6-8-15(9-7-12)23-19(26)17(13(2)22-23)11-20-21-18(25)14-4-3-5-16(10-14)24(27)28/h3-11,22H,1-2H3,(H,21,25)/b20-11+
InChIKeyKWYXYVFXYFEACH-RGVLZGJSSA-N
XLogP2.45
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 52.45
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'}

Analyze N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 3684794
N-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 4913811
N-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 136854058
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 135417025
5-methyl-2-(4-methylphenyl)-4-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-1H-pyrazol-3-one
CID 135635142
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 136728788
N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide
CID 135411764
N-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 136854024
4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 135579257
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide
CID 110506789
5-methyl-2-(4-methylphenyl)-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one
CID 2856783
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 3888032

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide (CID 135458236) is N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide is Cc1ccc(-n2[nH]c(C)c(/C=N/NC(=O)c3cccc([N+](=O)[O-])c3)c2=O)cc1.
What is the InChIKey of N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide?
The InChIKey is KWYXYVFXYFEACH-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-12-6-8-15(9-7-12)23-19(26)17(13(2)22-23)11-20-21-18(25)14-4-3-5-16(10-14)24(27)28/h3-11,22H,1-2H3,(H,21,25)/b20-11+.
What are the key properties of N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide?
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide has a molecular weight of 379.38 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 135458236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).