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

C16H14N4O4 — CID 126007769

IUPAC(4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCC1=N/C(=C\c2c(C)nn(-c3cccc([N+](=O)[O-])c3)c2C)C(=O)O1
InChIInChI=1S/C16H14N4O4/c1-9-14(8-15-16(21)24-11(3)17-15)10(2)19(18-9)12-5-4-6-13(7-12)20(22)23/h4-8H,1-3H3/b15-8-
InChIKeyUYZHOGMTKUHEGA-NVNXTCNLSA-N
MW326.31 g/mol
LogP2.71
Rot. Bonds3

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

(4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-methyl-1,3-oxazol-5-one (PubChem CID 126007769) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is (4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-methyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-methyl-1,3-oxazol-5-one
PubChem CID126007769
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name(4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCC1=N/C(=C\c2c(C)nn(-c3cccc([N+](=O)[O-])c3)c2C)C(=O)O1
InChIInChI=1S/C16H14N4O4/c1-9-14(8-15-16(21)24-11(3)17-15)10(2)19(18-9)12-5-4-6-13(7-12)20(22)23/h4-8H,1-3H3/b15-8-
InChIKeyUYZHOGMTKUHEGA-NVNXTCNLSA-N
XLogP2.71
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.71
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-ethyl-1,3-oxazol-5-one
CID 126006451
(4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5388015
4-bromo-N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]aniline
CID 126001852
N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 126007812
(4Z)-4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one
CID 126005548
6-methyl-4-(3-nitrophenyl)pyrazolo[3,4-c][1,2,5]oxadiazole
CID 11086031
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 26719346
2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5033416
(4E)-4-[[1-(2,4-dinitrophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 126004593
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 3888032
4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 3639649
5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole
CID 66020540

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-methyl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-methyl-1,3-oxazol-5-one (CID 126007769) is (4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-methyl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-methyl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-methyl-1,3-oxazol-5-one is CC1=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-methyl-1,3-oxazol-5-one?
The InChIKey is UYZHOGMTKUHEGA-NVNXTCNLSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-9-14(8-15-16(21)24-11(3)17-15)10(2)19(18-9)12-5-4-6-13(7-12)20(22)23/h4-8H,1-3H3/b15-8-.
What are the key properties of (4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-methyl-1,3-oxazol-5-one?
(4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-methyl-1,3-oxazol-5-one has a molecular weight of 326.31 g/mol, XLogP of 2.71, 3 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-methyl-1,3-oxazol-5-one is sourced from PubChem (CID 126007769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).