(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one

C29H21FN2O2 — CID 44807688

IUPAC(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
SMILESO=C1/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C29H21FN2O2/c30-24-15-11-22(12-16-24)20-34-26-17-13-21(14-18-26)19-27-28(23-7-3-1-4-8-23)31-32(29(27)33)25-9-5-2-6-10-25/h1-19H,20H2/b27-19-
InChIKeyNPVKIYQGJSGUTI-DIBXZPPDSA-N
MW448.50 g/mol
LogP6.24
Rot. Bonds6

About (4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one

(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 44807688) has the molecular formula C29H21FN2O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is (4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
PubChem CID44807688
Molecular FormulaC29H21FN2O2
Molecular Weight448.50 g/mol
Exact Mass448.16
IUPAC Name(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
SMILESO=C1/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C29H21FN2O2/c30-24-15-11-22(12-16-24)20-34-26-17-13-21(14-18-26)19-27-28(23-7-3-1-4-8-23)31-32(29(27)33)25-9-5-2-6-10-25/h1-19H,20H2/b27-19-
InChIKeyNPVKIYQGJSGUTI-DIBXZPPDSA-N
XLogP6.24
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-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

Related Compounds

(4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126099337
(4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126091463
(4Z)-4-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126087253
4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 1352944
(4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126093706
(4Z)-2,5-diphenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 126086220
(4Z)-4-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126098907
(4E)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2248290
(4E)-4-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126004738
(4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 5430044
4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 4190121
2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one
CID 2854215

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one (CID 44807688) is (4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one is O=C1/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(c2ccccc2)=NN1c1ccccc1.
What is the InChIKey of (4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one?
The InChIKey is NPVKIYQGJSGUTI-DIBXZPPDSA-N. The full InChI is InChI=1S/C29H21FN2O2/c30-24-15-11-22(12-16-24)20-34-26-17-13-21(14-18-26)19-27-28(23-7-3-1-4-8-23)31-32(29(27)33)25-9-5-2-6-10-25/h1-19H,20H2/b27-19-.
What are the key properties of (4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one?
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 448.50 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 44807688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).