(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one

C22H21N3O4 — CID 59038833

IUPAC(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
SMILESCCN1/C(=C/C=C2/C(=O)N(c3ccc(COO)cc3)N=C2C)Oc2ccccc21
InChIInChI=1S/C22H21N3O4/c1-3-24-19-6-4-5-7-20(19)29-21(24)13-12-18-15(2)23-25(22(18)26)17-10-8-16(9-11-17)14-28-27/h4-13,27H,3,14H2,1-2H3/b18-12+,21-13-
InChIKeyJWOQGGBPEBNDJZ-CEGBMMJRSA-N
MW391.43 g/mol
LogP4.09
Rot. Bonds5

About (4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one

(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one (PubChem CID 59038833) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
PubChem CID59038833
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
SMILESCCN1/C(=C/C=C2/C(=O)N(c3ccc(COO)cc3)N=C2C)Oc2ccccc21
InChIInChI=1S/C22H21N3O4/c1-3-24-19-6-4-5-7-20(19)29-21(24)13-12-18-15(2)23-25(22(18)26)17-10-8-16(9-11-17)14-28-27/h4-13,27H,3,14H2,1-2H3/b18-12+,21-13-
InChIKeyJWOQGGBPEBNDJZ-CEGBMMJRSA-N
XLogP4.09
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 91746018
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59965311
4-[[5-(diethylamino)thiophen-2-yl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59038813
2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid
CID 89493329
[5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]methyl formate
CID 123589774
(5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2306337
(4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 2799571
(4E)-4-(diethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 6383687
(4Z)-4-[[benzyl(hydroxy)amino]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 2860693
(4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one
CID 59038820
4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 768647
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one (CID 59038833) is (4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one is CCN1/C(=C/C=C2/C(=O)N(c3ccc(COO)cc3)N=C2C)Oc2ccccc21.
What is the InChIKey of (4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one?
The InChIKey is JWOQGGBPEBNDJZ-CEGBMMJRSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-3-24-19-6-4-5-7-20(19)29-21(24)13-12-18-15(2)23-25(22(18)26)17-10-8-16(9-11-17)14-28-27/h4-13,27H,3,14H2,1-2H3/b18-12+,21-13-.
What are the key properties of (4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one?
(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one has a molecular weight of 391.43 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one is sourced from PubChem (CID 59038833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).