(4Z)-4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one

C19H21N3O2 — CID 126005548

IUPAC(4Z)-4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one
SMILESCCC1=N/C(=C\c2c(C)nn(-c3ccc(C)c(C)c3)c2C)C(=O)O1
InChIInChI=1S/C19H21N3O2/c1-6-18-20-17(19(23)24-18)10-16-13(4)21-22(14(16)5)15-8-7-11(2)12(3)9-15/h7-10H,6H2,1-5H3/b17-10-
InChIKeyJLMRONKOSQFAHH-YVLHZVERSA-N
MW323.40 g/mol
LogP3.81
Rot. Bonds3

About (4Z)-4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one

(4Z)-4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one (PubChem CID 126005548) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (4Z)-4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one
PubChem CID126005548
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(4Z)-4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one
SMILESCCC1=N/C(=C\c2c(C)nn(-c3ccc(C)c(C)c3)c2C)C(=O)O1
InChIInChI=1S/C19H21N3O2/c1-6-18-20-17(19(23)24-18)10-16-13(4)21-22(14(16)5)15-8-7-11(2)12(3)9-15/h7-10H,6H2,1-5H3/b17-10-
InChIKeyJLMRONKOSQFAHH-YVLHZVERSA-N
XLogP3.81
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one
CID 126006451
(4Z)-2-ethyl-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936008
(4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-methyl-1,3-oxazol-5-one
CID 126007769
(4E)-2-ethyl-4-[(4-methoxy-3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937200
(4E)-4-[(3-chlorophenyl)methylidene]-2-ethyl-1,3-oxazol-5-one
CID 108936344
N-[(E)-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dimethylaniline
CID 126001450
(4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937103
N-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 84760401
ethyl 4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]diazenyl]benzoate
CID 3117409
(4E)-2-(3-bromophenyl)-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 98309363
(4Z)-2-[2-(furan-2-yl)ethyl]-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937535
2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]benzo[de]isoquinoline-1,3-dione
CID 21215006

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one (CID 126005548) is (4Z)-4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one is CCC1=N/C(=C\c2c(C)nn(-c3ccc(C)c(C)c3)c2C)C(=O)O1.
What is the InChIKey of (4Z)-4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one?
The InChIKey is JLMRONKOSQFAHH-YVLHZVERSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-6-18-20-17(19(23)24-18)10-16-13(4)21-22(14(16)5)15-8-7-11(2)12(3)9-15/h7-10H,6H2,1-5H3/b17-10-.
What are the key properties of (4Z)-4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one?
(4Z)-4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one has a molecular weight of 323.40 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one is sourced from PubChem (CID 126005548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).