5-(4-methoxyphenyl)-2-(4-nitrophenyl)pyrazole-3,4-dione

C16H11N3O5 — CID 15351216

IUPAC5-(4-methoxyphenyl)-2-(4-nitrophenyl)pyrazole-3,4-dione
SMILESCOc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)C2=O)cc1
InChIInChI=1S/C16H11N3O5/c1-24-13-8-2-10(3-9-13)14-15(20)16(21)18(17-14)11-4-6-12(7-5-11)19(22)23/h2-9H,1H3
InChIKeyWJRPVFRFPUYVBG-UHFFFAOYSA-N
MW325.28 g/mol
LogP1.92
Rot. Bonds4

About 5-(4-methoxyphenyl)-2-(4-nitrophenyl)pyrazole-3,4-dione

5-(4-methoxyphenyl)-2-(4-nitrophenyl)pyrazole-3,4-dione (PubChem CID 15351216) has the molecular formula C16H11N3O5 and a molecular weight of 325.28 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-(4-nitrophenyl)pyrazole-3,4-dione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-(4-nitrophenyl)pyrazole-3,4-dione
PubChem CID15351216
Molecular FormulaC16H11N3O5
Molecular Weight325.28 g/mol
Exact Mass325.07
IUPAC Name5-(4-methoxyphenyl)-2-(4-nitrophenyl)pyrazole-3,4-dione
SMILESCOc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)C2=O)cc1
InChIInChI=1S/C16H11N3O5/c1-24-13-8-2-10(3-9-13)14-15(20)16(21)18(17-14)11-4-6-12(7-5-11)19(22)23/h2-9H,1H3
InChIKeyWJRPVFRFPUYVBG-UHFFFAOYSA-N
XLogP1.92
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

5-(4-chlorophenyl)-2-(4-methoxyphenyl)pyrazole-3,4-dione
CID 15351189
(4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one
CID 21233869
(4E)-4-[(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 5344111
5-(4-methoxyphenyl)-2-methylpyrazole-3,4-dione
CID 15351094
(4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 91823817
5-(4-methoxyphenyl)-3,4-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 134940970
5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
CID 68976074
2-(4-methoxyphenyl)-3-(4-nitrophenyl)-2H-azirine
CID 102257808
1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585508
5-(4-methoxyphenyl)-1-methyl-2,3-bis(4-nitrophenyl)imidazol-1-ium-4-thiolate
CID 177491964
3-bromo-4-(4-methoxyanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 53255179
1,3-dimethoxy-5-(4-nitrophenyl)benzene
CID 101434697

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-(4-nitrophenyl)pyrazole-3,4-dione?
The IUPAC name of 5-(4-methoxyphenyl)-2-(4-nitrophenyl)pyrazole-3,4-dione (CID 15351216) is 5-(4-methoxyphenyl)-2-(4-nitrophenyl)pyrazole-3,4-dione.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-(4-nitrophenyl)pyrazole-3,4-dione?
The canonical SMILES for 5-(4-methoxyphenyl)-2-(4-nitrophenyl)pyrazole-3,4-dione is COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)C2=O)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-(4-nitrophenyl)pyrazole-3,4-dione?
The InChIKey is WJRPVFRFPUYVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5/c1-24-13-8-2-10(3-9-13)14-15(20)16(21)18(17-14)11-4-6-12(7-5-11)19(22)23/h2-9H,1H3.
What are the key properties of 5-(4-methoxyphenyl)-2-(4-nitrophenyl)pyrazole-3,4-dione?
5-(4-methoxyphenyl)-2-(4-nitrophenyl)pyrazole-3,4-dione has a molecular weight of 325.28 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-(4-nitrophenyl)pyrazole-3,4-dione is sourced from PubChem (CID 15351216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).