5-methyl-4-[2-(3-nitrophenyl)ethylidene]-2-phenylpyrazol-3-one

C18H15N3O3 — CID 154298148

IUPAC5-methyl-4-[2-(3-nitrophenyl)ethylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=CCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O3/c1-13-17(11-10-14-6-5-9-16(12-14)21(23)24)18(22)20(19-13)15-7-3-2-4-8-15/h2-9,11-12H,10H2,1H3
InChIKeyRJLUIJVFIQQWJU-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.49
Rot. Bonds4

About 5-methyl-4-[2-(3-nitrophenyl)ethylidene]-2-phenylpyrazol-3-one

5-methyl-4-[2-(3-nitrophenyl)ethylidene]-2-phenylpyrazol-3-one (PubChem CID 154298148) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 5-methyl-4-[2-(3-nitrophenyl)ethylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[2-(3-nitrophenyl)ethylidene]-2-phenylpyrazol-3-one
PubChem CID154298148
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name5-methyl-4-[2-(3-nitrophenyl)ethylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=CCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O3/c1-13-17(11-10-14-6-5-9-16(12-14)21(23)24)18(22)20(19-13)15-7-3-2-4-8-15/h2-9,11-12H,10H2,1H3
InChIKeyRJLUIJVFIQQWJU-UHFFFAOYSA-N
XLogP3.49
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

(4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one
CID 5294539
(4E)-2-(4-ethylphenyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
CID 6538028
(4Z)-4-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5342973
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one
CID 66559752
(4E)-4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 137100185
(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one
CID 5430014
4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1069875
(4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1323065
(4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 5378480
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 2829385
(4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650667
(4Z)-4-[[benzyl(hydroxy)amino]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 2860693

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-(3-nitrophenyl)ethylidene]-2-phenylpyrazol-3-one?
The IUPAC name of 5-methyl-4-[2-(3-nitrophenyl)ethylidene]-2-phenylpyrazol-3-one (CID 154298148) is 5-methyl-4-[2-(3-nitrophenyl)ethylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[2-(3-nitrophenyl)ethylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for 5-methyl-4-[2-(3-nitrophenyl)ethylidene]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1=CCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-4-[2-(3-nitrophenyl)ethylidene]-2-phenylpyrazol-3-one?
The InChIKey is RJLUIJVFIQQWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-13-17(11-10-14-6-5-9-16(12-14)21(23)24)18(22)20(19-13)15-7-3-2-4-8-15/h2-9,11-12H,10H2,1H3.
What are the key properties of 5-methyl-4-[2-(3-nitrophenyl)ethylidene]-2-phenylpyrazol-3-one?
5-methyl-4-[2-(3-nitrophenyl)ethylidene]-2-phenylpyrazol-3-one has a molecular weight of 321.34 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[2-(3-nitrophenyl)ethylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 154298148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).