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

C19H17N5O4 — CID 136854024

IUPACN-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
SMILESCc1ccccc1-n1[nH]c(C)c(C=NNC(=O)c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C19H17N5O4/c1-12-5-3-4-6-17(12)23-19(26)16(13(2)22-23)11-20-21-18(25)14-7-9-15(10-8-14)24(27)28/h3-11,22H,1-2H3,(H,21,25)
InChIKeyWGUAYRAAQNDAFP-UHFFFAOYSA-N
MW379.38 g/mol
LogP2.45
Rot. Bonds5

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

N-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide (PubChem CID 136854024) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is N-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
PubChem CID136854024
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC NameN-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
SMILESCc1ccccc1-n1[nH]c(C)c(C=NNC(=O)c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C19H17N5O4/c1-12-5-3-4-6-17(12)23-19(26)16(13(2)22-23)11-20-21-18(25)14-7-9-15(10-8-14)24(27)28/h3-11,22H,1-2H3,(H,21,25)
InChIKeyWGUAYRAAQNDAFP-UHFFFAOYSA-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'}

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Related Compounds

N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 136728788
N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-nitrobenzamide
CID 135635103
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 135417025
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 135458236
4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 135579257
N-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 4913811
N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 3684794
N-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 136854058
N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 4115295
N-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 137302245
N-[(2,6-dichlorophenyl)methylideneamino]-4-nitrobenzamide
CID 774733
N-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzamide
CID 4516401

Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide (CID 136854024) is N-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide is Cc1ccccc1-n1[nH]c(C)c(C=NNC(=O)c2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of N-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide?
The InChIKey is WGUAYRAAQNDAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-12-5-3-4-6-17(12)23-19(26)16(13(2)22-23)11-20-21-18(25)14-7-9-15(10-8-14)24(27)28/h3-11,22H,1-2H3,(H,21,25).
What are the key properties of N-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide?
N-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-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-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 136854024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).