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

C18H15N5O4 — CID 136728788

IUPACN-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N\NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N5O4/c1-12-16(18(25)22(21-12)14-5-3-2-4-6-14)11-19-20-17(24)13-7-9-15(10-8-13)23(26)27/h2-11,21H,1H3,(H,20,24)/b19-11-
InChIKeyARFJZQVIURXIJI-ODLFYWEKSA-N
MW365.35 g/mol
LogP2.15
Rot. Bonds5

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

N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide (PubChem CID 136728788) has the molecular formula C18H15N5O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide
PubChem CID136728788
Molecular FormulaC18H15N5O4
Molecular Weight365.35 g/mol
Exact Mass365.11
IUPAC NameN-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N\NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N5O4/c1-12-16(18(25)22(21-12)14-5-3-2-4-6-14)11-19-20-17(24)13-7-9-15(10-8-13)23(26)27/h2-11,21H,1H3,(H,20,24)/b19-11-
InChIKeyARFJZQVIURXIJI-ODLFYWEKSA-N
XLogP2.15
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.15
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-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 135417025
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)-[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
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-[(2E)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135615624
N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]naphthalene-1-carboxamide
CID 4124264
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 9014963
2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide
CID 171980572
5-methyl-2-(4-nitrophenyl)-4-(2-phenylethyliminomethyl)-1H-pyrazol-3-one
CID 3517004

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide (CID 136728788) is N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N\NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide?
The InChIKey is ARFJZQVIURXIJI-ODLFYWEKSA-N. The full InChI is InChI=1S/C18H15N5O4/c1-12-16(18(25)22(21-12)14-5-3-2-4-6-14)11-19-20-17(24)13-7-9-15(10-8-13)23(26)27/h2-11,21H,1H3,(H,20,24)/b19-11-.
What are the key properties of N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide?
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide has a molecular weight of 365.35 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 136728788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).