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

C19H17N5O4 — CID 135635103

IUPACN-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-nitrobenzamide
SMILESCc1ccccc1-n1[nH]c(C)c(/C=N/NC(=O)c2ccccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C19H17N5O4/c1-12-7-3-5-9-16(12)23-19(26)15(13(2)22-23)11-20-21-18(25)14-8-4-6-10-17(14)24(27)28/h3-11,22H,1-2H3,(H,21,25)/b20-11+
InChIKeyOLTPIQMGOZFEML-RGVLZGJSSA-N
MW379.38 g/mol
LogP2.45
Rot. Bonds5

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

N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-nitrobenzamide (PubChem CID 135635103) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-nitrobenzamide
PubChem CID135635103
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC NameN-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-nitrobenzamide
SMILESCc1ccccc1-n1[nH]c(C)c(/C=N/NC(=O)c2ccccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C19H17N5O4/c1-12-7-3-5-9-16(12)23-19(26)15(13(2)22-23)11-20-21-18(25)14-8-4-6-10-17(14)24(27)28/h3-11,22H,1-2H3,(H,21,25)/b20-11+
InChIKeyOLTPIQMGOZFEML-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'}

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Related Compounds

N-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 136854024
N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide
CID 136899350
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 136728788
2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 6870006
N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]naphthalene-1-carboxamide
CID 4124264
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 135417025
2-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
CID 5394670
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 135458236
N-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 4913811
4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 135579257
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-nitrobenzamide?
The IUPAC name of N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-nitrobenzamide (CID 135635103) is N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-nitrobenzamide.
What is the SMILES notation for N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-nitrobenzamide?
The canonical SMILES for N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-nitrobenzamide is Cc1ccccc1-n1[nH]c(C)c(/C=N/NC(=O)c2ccccc2[N+](=O)[O-])c1=O.
What is the InChIKey of N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-nitrobenzamide?
The InChIKey is OLTPIQMGOZFEML-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-12-7-3-5-9-16(12)23-19(26)15(13(2)22-23)11-20-21-18(25)14-8-4-6-10-17(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-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-nitrobenzamide?
N-[(E)-[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-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-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-nitrobenzamide is sourced from PubChem (CID 135635103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).