(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one

C29H20ClN3O4 — CID 11836032

IUPAC(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
SMILESO=C1/C(=C/c2ccccc2OCc2ccccc2Cl)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H20ClN3O4/c30-26-12-6-4-11-22(26)19-37-27-13-7-5-10-21(27)18-25-28(20-8-2-1-3-9-20)31-32(29(25)34)23-14-16-24(17-15-23)33(35)36/h1-18H,19H2/b25-18+
InChIKeyLAHAAMVOLVWARA-XIEYBQDHSA-N
MW509.95 g/mol
LogP6.66
Rot. Bonds7

About (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one

(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one (PubChem CID 11836032) has the molecular formula C29H20ClN3O4 and a molecular weight of 509.95 g/mol. Its IUPAC name is (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
PubChem CID11836032
Molecular FormulaC29H20ClN3O4
Molecular Weight509.95 g/mol
Exact Mass509.11
IUPAC Name(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
SMILESO=C1/C(=C/c2ccccc2OCc2ccccc2Cl)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H20ClN3O4/c30-26-12-6-4-11-22(26)19-37-27-13-7-5-10-21(27)18-25-28(20-8-2-1-3-9-20)31-32(29(25)34)23-14-16-24(17-15-23)33(35)36/h1-18H,19H2/b25-18+
InChIKeyLAHAAMVOLVWARA-XIEYBQDHSA-N
XLogP6.66
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.95
LogP ≤ 56.66
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-[(2-chlorophenyl)methoxy]phenyl]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-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one (CID 11836032) is (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one is O=C1/C(=C/c2ccccc2OCc2ccccc2Cl)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one?
The InChIKey is LAHAAMVOLVWARA-XIEYBQDHSA-N. The full InChI is InChI=1S/C29H20ClN3O4/c30-26-12-6-4-11-22(26)19-37-27-13-7-5-10-21(27)18-25-28(20-8-2-1-3-9-20)31-32(29(25)34)23-14-16-24(17-15-23)33(35)36/h1-18H,19H2/b25-18+.
What are the key properties of (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one?
(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one has a molecular weight of 509.95 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one is sourced from PubChem (CID 11836032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).