(4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one

C17H16N4O4 — CID 126006451

IUPAC(4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one
SMILESCCC1=N/C(=C\c2c(C)nn(-c3cccc([N+](=O)[O-])c3)c2C)C(=O)O1
InChIInChI=1S/C17H16N4O4/c1-4-16-18-15(17(22)25-16)9-14-10(2)19-20(11(14)3)12-6-5-7-13(8-12)21(23)24/h5-9H,4H2,1-3H3/b15-9-
InChIKeyXVAXLRAXSFUZRW-DHDCSXOGSA-N
MW340.34 g/mol
LogP3.10
Rot. Bonds4

About (4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one

(4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one (PubChem CID 126006451) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is (4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one
PubChem CID126006451
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name(4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one
SMILESCCC1=N/C(=C\c2c(C)nn(-c3cccc([N+](=O)[O-])c3)c2C)C(=O)O1
InChIInChI=1S/C17H16N4O4/c1-4-16-18-15(17(22)25-16)9-14-10(2)19-20(11(14)3)12-6-5-7-13(8-12)21(23)24/h5-9H,4H2,1-3H3/b15-9-
InChIKeyXVAXLRAXSFUZRW-DHDCSXOGSA-N
XLogP3.10
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-methyl-1,3-oxazol-5-one
CID 126007769
(4Z)-4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one
CID 126005548
4-bromo-N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]aniline
CID 126001852
5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole
CID 66020540
N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 126007812
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 3888032
1-(4-ethylphenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 891821
6-methyl-4-(3-nitrophenyl)pyrazolo[3,4-c][1,2,5]oxadiazole
CID 11086031
5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine
CID 62679220
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 7297011
(4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 12021347
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 26719346

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one (CID 126006451) is (4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one is CCC1=N/C(=C\c2c(C)nn(-c3cccc([N+](=O)[O-])c3)c2C)C(=O)O1.
What is the InChIKey of (4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one?
The InChIKey is XVAXLRAXSFUZRW-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-4-16-18-15(17(22)25-16)9-14-10(2)19-20(11(14)3)12-6-5-7-13(8-12)21(23)24/h5-9H,4H2,1-3H3/b15-9-.
What are the key properties of (4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one?
(4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one has a molecular weight of 340.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one is sourced from PubChem (CID 126006451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).