(4Z)-5-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-phenylpyrazol-3-one

C25H20N2O3 — CID 15951221

IUPAC(4Z)-5-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-phenylpyrazol-3-one
SMILESO=C1/C(=C\c2ccc3c(c2)OCCO3)C(Cc2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C25H20N2O3/c28-25-21(15-19-11-12-23-24(17-19)30-14-13-29-23)22(16-18-7-3-1-4-8-18)26-27(25)20-9-5-2-6-10-20/h1-12,15,17H,13-14,16H2/b21-15-
InChIKeyRDXMBAGVNYILMI-QNGOZBTKSA-N
MW396.45 g/mol
LogP4.49
Rot. Bonds4

About (4Z)-5-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-phenylpyrazol-3-one

(4Z)-5-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-phenylpyrazol-3-one (PubChem CID 15951221) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is (4Z)-5-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-5-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-phenylpyrazol-3-one
PubChem CID15951221
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name(4Z)-5-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-phenylpyrazol-3-one
SMILESO=C1/C(=C\c2ccc3c(c2)OCCO3)C(Cc2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C25H20N2O3/c28-25-21(15-19-11-12-23-24(17-19)30-14-13-29-23)22(16-18-7-3-1-4-8-18)26-27(25)20-9-5-2-6-10-20/h1-12,15,17H,13-14,16H2/b21-15-
InChIKeyRDXMBAGVNYILMI-QNGOZBTKSA-N
XLogP4.49
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.49
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'}

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Related Compounds

(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2,5-diphenylpyrazol-3-one
CID 5340951
(4E)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 108936607
4-[(4Z)-3-benzyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzaldehyde
CID 143348875
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 5400944
3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346626
(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]pyrazol-3-one
CID 143349003
3-[(4Z)-3-benzyl-4-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 143348825
6-[(E)-3-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 171681025
4-(1,3-benzodioxol-5-ylmethylidene)-2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
CID 5203900
4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one
CID 2799673
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504255
(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 6212113

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-5-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-phenylpyrazol-3-one (CID 15951221) is (4Z)-5-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-5-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-5-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-phenylpyrazol-3-one is O=C1/C(=C\c2ccc3c(c2)OCCO3)C(Cc2ccccc2)=NN1c1ccccc1.
What is the InChIKey of (4Z)-5-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-phenylpyrazol-3-one?
The InChIKey is RDXMBAGVNYILMI-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H20N2O3/c28-25-21(15-19-11-12-23-24(17-19)30-14-13-29-23)22(16-18-7-3-1-4-8-18)26-27(25)20-9-5-2-6-10-20/h1-12,15,17H,13-14,16H2/b21-15-.
What are the key properties of (4Z)-5-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-phenylpyrazol-3-one?
(4Z)-5-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-phenylpyrazol-3-one has a molecular weight of 396.45 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-phenylpyrazol-3-one is sourced from PubChem (CID 15951221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).