(4E)-4-[(Z)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one

C27H22N2O3 — CID 92948116

IUPAC(4E)-4-[(Z)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C(\C=C/c1ccc2c(c1)OCO2)c1ccc(C)cc1
InChIInChI=1S/C27H22N2O3/c1-18-8-12-21(13-9-18)23(14-10-20-11-15-24-25(16-20)32-17-31-24)26-19(2)28-29(27(26)30)22-6-4-3-5-7-22/h3-16H,17H2,1-2H3/b14-10-,26-23+
InChIKeyYRHOSSYRHUPJNW-OUYQTAHCSA-N
MW422.48 g/mol
LogP5.61
Rot. Bonds4

About (4E)-4-[(Z)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[(Z)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 92948116) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is (4E)-4-[(Z)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(Z)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID92948116
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Name(4E)-4-[(Z)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C(\C=C/c1ccc2c(c1)OCO2)c1ccc(C)cc1
InChIInChI=1S/C27H22N2O3/c1-18-8-12-21(13-9-18)23(14-10-20-11-15-24-25(16-20)32-17-31-24)26-19(2)28-29(27(26)30)22-6-4-3-5-7-22/h3-16H,17H2,1-2H3/b14-10-,26-23+
InChIKeyYRHOSSYRHUPJNW-OUYQTAHCSA-N
XLogP5.61
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.61
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

(4E)-4-[(Z)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
CID 136701197
(4Z)-5-methyl-4-(4-methyl-1-phenylpent-2-enylidene)-2-phenylpyrazol-3-one
CID 59033998
3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346626
(4Z)-4-[1-(dimethylamino)ethylidene]-5-methyl-2-phenylpyrazol-3-one
CID 177488146
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 5400944
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2,5-diphenylpyrazol-3-one
CID 5340951
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(5R,7Z)-2-acetyl-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
CID 93056317
(E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one
CID 90501543
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686
(4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7926516
5-[(E)-3-(4-methylphenyl)sulfanyl-3-phenylprop-1-enyl]-1,3-benzodioxole
CID 135011353

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(Z)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[(Z)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one (CID 92948116) is (4E)-4-[(Z)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(Z)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(Z)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C(\C=C/c1ccc2c(c1)OCO2)c1ccc(C)cc1.
What is the InChIKey of (4E)-4-[(Z)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is YRHOSSYRHUPJNW-OUYQTAHCSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-18-8-12-21(13-9-18)23(14-10-20-11-15-24-25(16-20)32-17-31-24)26-19(2)28-29(27(26)30)22-6-4-3-5-7-22/h3-16H,17H2,1-2H3/b14-10-,26-23+.
What are the key properties of (4E)-4-[(Z)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[(Z)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 422.48 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(Z)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 92948116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).