4-[[5-(diethylamino)thiophen-2-yl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one

C20H23N3O3S — CID 59038813

IUPAC4-[[5-(diethylamino)thiophen-2-yl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
SMILESCCN(CC)c1ccc(C=C2C(=O)N(c3ccc(COO)cc3)N=C2C)s1
InChIInChI=1S/C20H23N3O3S/c1-4-22(5-2)19-11-10-17(27-19)12-18-14(3)21-23(20(18)24)16-8-6-15(7-9-16)13-26-25/h6-12,25H,4-5,13H2,1-3H3
InChIKeyRJOWWRDBVRGRHS-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.39
Rot. Bonds7

About 4-[[5-(diethylamino)thiophen-2-yl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one

4-[[5-(diethylamino)thiophen-2-yl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one (PubChem CID 59038813) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-[[5-(diethylamino)thiophen-2-yl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name4-[[5-(diethylamino)thiophen-2-yl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
PubChem CID59038813
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name4-[[5-(diethylamino)thiophen-2-yl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
SMILESCCN(CC)c1ccc(C=C2C(=O)N(c3ccc(COO)cc3)N=C2C)s1
InChIInChI=1S/C20H23N3O3S/c1-4-22(5-2)19-11-10-17(27-19)12-18-14(3)21-23(20(18)24)16-8-6-15(7-9-16)13-26-25/h6-12,25H,4-5,13H2,1-3H3
InChIKeyRJOWWRDBVRGRHS-UHFFFAOYSA-N
XLogP4.39
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.39
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'}

Analyze 4-[[5-(diethylamino)thiophen-2-yl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-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

4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 71063455
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59965311
(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59038833
(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 171634211
4-[3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide
CID 2881120
4-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide
CID 1154578
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
4-[[5-(diethylamino)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 91988886
(4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one
CID 59038820
(4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 5430044
4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 3118158

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(diethylamino)thiophen-2-yl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one?
The IUPAC name of 4-[[5-(diethylamino)thiophen-2-yl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one (CID 59038813) is 4-[[5-(diethylamino)thiophen-2-yl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one.
What is the SMILES notation for 4-[[5-(diethylamino)thiophen-2-yl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one?
The canonical SMILES for 4-[[5-(diethylamino)thiophen-2-yl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one is CCN(CC)c1ccc(C=C2C(=O)N(c3ccc(COO)cc3)N=C2C)s1.
What is the InChIKey of 4-[[5-(diethylamino)thiophen-2-yl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one?
The InChIKey is RJOWWRDBVRGRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-4-22(5-2)19-11-10-17(27-19)12-18-14(3)21-23(20(18)24)16-8-6-15(7-9-16)13-26-25/h6-12,25H,4-5,13H2,1-3H3.
What are the key properties of 4-[[5-(diethylamino)thiophen-2-yl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one?
4-[[5-(diethylamino)thiophen-2-yl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one has a molecular weight of 385.49 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(diethylamino)thiophen-2-yl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one is sourced from PubChem (CID 59038813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).