(4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one

C23H17N3O4 — CID 91823817

IUPAC(4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
SMILESCOc1ccccc1/C=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1
InChIInChI=1S/C23H17N3O4/c1-30-21-10-6-5-9-17(21)15-20-22(16-7-3-2-4-8-16)24-25(23(20)27)18-11-13-19(14-12-18)26(28)29/h2-15H,1H3/b20-15+
InChIKeyODAPVPZGHLNHAX-HMMYKYKNSA-N
MW399.41 g/mol
LogP4.44
Rot. Bonds5

About (4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one

(4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one (PubChem CID 91823817) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is (4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
PubChem CID91823817
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name(4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
SMILESCOc1ccccc1/C=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1
InChIInChI=1S/C23H17N3O4/c1-30-21-10-6-5-9-17(21)15-20-22(16-7-3-2-4-8-16)24-25(23(20)27)18-11-13-19(14-12-18)26(28)29/h2-15H,1H3/b20-15+
InChIKeyODAPVPZGHLNHAX-HMMYKYKNSA-N
XLogP4.44
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze (4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one (CID 91823817) is (4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one is COc1ccccc1/C=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1.
What is the InChIKey of (4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one?
The InChIKey is ODAPVPZGHLNHAX-HMMYKYKNSA-N. The full InChI is InChI=1S/C23H17N3O4/c1-30-21-10-6-5-9-17(21)15-20-22(16-7-3-2-4-8-16)24-25(23(20)27)18-11-13-19(14-12-18)26(28)29/h2-15H,1H3/b20-15+.
What are the key properties of (4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one?
(4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one has a molecular weight of 399.41 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one is sourced from PubChem (CID 91823817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).