(4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one

C22H20N2O4 — CID 59038820

IUPAC(4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one
SMILESCC(=O)C1=NN(c2ccc(COO)cc2)C(=O)/C1=C/C=C/c1ccc(C)cc1
InChIInChI=1S/C22H20N2O4/c1-15-6-8-17(9-7-15)4-3-5-20-21(16(2)25)23-24(22(20)26)19-12-10-18(11-13-19)14-28-27/h3-13,27H,14H2,1-2H3/b4-3+,20-5+
InChIKeyZEXRMYQDNLGOGM-GNWJFZQSSA-N
MW376.41 g/mol
LogP3.92
Rot. Bonds6

About (4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one

(4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one (PubChem CID 59038820) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is (4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one
PubChem CID59038820
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name(4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one
SMILESCC(=O)C1=NN(c2ccc(COO)cc2)C(=O)/C1=C/C=C/c1ccc(C)cc1
InChIInChI=1S/C22H20N2O4/c1-15-6-8-17(9-7-15)4-3-5-20-21(16(2)25)23-24(22(20)26)19-12-10-18(11-13-19)14-28-27/h3-13,27H,14H2,1-2H3/b4-3+,20-5+
InChIKeyZEXRMYQDNLGOGM-GNWJFZQSSA-N
XLogP3.92
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 59107558
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59965311
1-(hydroperoxymethyl)-4-methylbenzene;(E)-4-[4-(hydroperoxymethyl)phenyl]but-3-en-2-one;propan-2-one
CID 158873409
(2Z,4E)-2-acetyl-N-[4-(hydroperoxymethyl)phenyl]-5-(4-methylphenyl)penta-2,4-dienamide
CID 59038800
(4E)-5-methyl-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one
CID 6339121
ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate
CID 71833163
sodium (4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate
CID 101307897
4-[[5-(diethylamino)thiophen-2-yl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59038813
2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid
CID 97465873
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59038833
(4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 5430044

Frequently Asked Questions

What is the IUPAC name of (4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one?
The IUPAC name of (4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one (CID 59038820) is (4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one?
The canonical SMILES for (4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one is CC(=O)C1=NN(c2ccc(COO)cc2)C(=O)/C1=C/C=C/c1ccc(C)cc1.
What is the InChIKey of (4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one?
The InChIKey is ZEXRMYQDNLGOGM-GNWJFZQSSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-15-6-8-17(9-7-15)4-3-5-20-21(16(2)25)23-24(22(20)26)19-12-10-18(11-13-19)14-28-27/h3-13,27H,14H2,1-2H3/b4-3+,20-5+.
What are the key properties of (4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one?
(4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one has a molecular weight of 376.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one is sourced from PubChem (CID 59038820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).