4-[2-(2-nitroanilino)ethyliminomethyl]-2,5-diphenyl-1H-pyrazol-3-one

C24H21N5O3 — CID 135675644

IUPAC4-[2-(2-nitroanilino)ethyliminomethyl]-2,5-diphenyl-1H-pyrazol-3-one
SMILESO=c1c(/C=N/CCNc2ccccc2[N+](=O)[O-])c(-c2ccccc2)[nH]n1-c1ccccc1
InChIInChI=1S/C24H21N5O3/c30-24-20(17-25-15-16-26-21-13-7-8-14-22(21)29(31)32)23(18-9-3-1-4-10-18)27-28(24)19-11-5-2-6-12-19/h1-14,17,26-27H,15-16H2/b25-17+
InChIKeyNRGSPPKEXPJSPT-KOEQRZSOSA-N
MW427.46 g/mol
LogP4.27
Rot. Bonds8

About 4-[2-(2-nitroanilino)ethyliminomethyl]-2,5-diphenyl-1H-pyrazol-3-one

4-[2-(2-nitroanilino)ethyliminomethyl]-2,5-diphenyl-1H-pyrazol-3-one (PubChem CID 135675644) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-[2-(2-nitroanilino)ethyliminomethyl]-2,5-diphenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-(2-nitroanilino)ethyliminomethyl]-2,5-diphenyl-1H-pyrazol-3-one
PubChem CID135675644
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name4-[2-(2-nitroanilino)ethyliminomethyl]-2,5-diphenyl-1H-pyrazol-3-one
SMILESO=c1c(/C=N/CCNc2ccccc2[N+](=O)[O-])c(-c2ccccc2)[nH]n1-c1ccccc1
InChIInChI=1S/C24H21N5O3/c30-24-20(17-25-15-16-26-21-13-7-8-14-22(21)29(31)32)23(18-9-3-1-4-10-18)27-28(24)19-11-5-2-6-12-19/h1-14,17,26-27H,15-16H2/b25-17+
InChIKeyNRGSPPKEXPJSPT-KOEQRZSOSA-N
XLogP4.27
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 136742483
5-methyl-2-(4-nitrophenyl)-4-(2-phenylethyliminomethyl)-1H-pyrazol-3-one
CID 3517004
4-chloro-2-[2-(2-nitroanilino)ethyliminomethyl]phenol
CID 135787773
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
2-(2-nitroanilino)ethanesulfonamide
CID 43552409
2-[[2-[4-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524827
4-nitroso-5-[4-(4-nitroso-3-oxo-2-phenyl-1H-pyrazol-5-yl)phenyl]-2-phenyl-1H-pyrazol-3-one
CID 139222390
2-(2-nitroanilino)ethylazanium iodide
CID 158180928
2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-phenyl-1H-pyrazol-3-one
CID 4646941
2-nitro-N-[2-[2-[2-(2-nitroanilino)ethoxy]ethoxy]ethyl]aniline
CID 19710464
3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524942

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-nitroanilino)ethyliminomethyl]-2,5-diphenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-(2-nitroanilino)ethyliminomethyl]-2,5-diphenyl-1H-pyrazol-3-one (CID 135675644) is 4-[2-(2-nitroanilino)ethyliminomethyl]-2,5-diphenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-(2-nitroanilino)ethyliminomethyl]-2,5-diphenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-(2-nitroanilino)ethyliminomethyl]-2,5-diphenyl-1H-pyrazol-3-one is O=c1c(/C=N/CCNc2ccccc2[N+](=O)[O-])c(-c2ccccc2)[nH]n1-c1ccccc1.
What is the InChIKey of 4-[2-(2-nitroanilino)ethyliminomethyl]-2,5-diphenyl-1H-pyrazol-3-one?
The InChIKey is NRGSPPKEXPJSPT-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H21N5O3/c30-24-20(17-25-15-16-26-21-13-7-8-14-22(21)29(31)32)23(18-9-3-1-4-10-18)27-28(24)19-11-5-2-6-12-19/h1-14,17,26-27H,15-16H2/b25-17+.
What are the key properties of 4-[2-(2-nitroanilino)ethyliminomethyl]-2,5-diphenyl-1H-pyrazol-3-one?
4-[2-(2-nitroanilino)ethyliminomethyl]-2,5-diphenyl-1H-pyrazol-3-one has a molecular weight of 427.46 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-nitroanilino)ethyliminomethyl]-2,5-diphenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135675644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).