1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone

C19H19N3O5 — CID 8563331

IUPAC1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone
SMILESCc1ccc(OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5/c1-11-5-6-18(16(7-11)22(24)25)26-10-17(23)15-8-12(2)21(14(15)4)19-9-13(3)27-20-19/h5-9H,10H2,1-4H3
InChIKeyWOIRFYFMIPHWMP-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.87
Rot. Bonds6

About 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone

1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone (PubChem CID 8563331) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone
PubChem CID8563331
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone
SMILESCc1ccc(OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5/c1-11-5-6-18(16(7-11)22(24)25)26-10-17(23)15-8-12(2)21(14(15)4)19-9-13(3)27-20-19/h5-9H,10H2,1-4H3
InChIKeyWOIRFYFMIPHWMP-UHFFFAOYSA-N
XLogP3.87
TPSA100.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2-nitrophenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 7991192
2-(2-bromo-4-methylphenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 7949277
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-methoxy-4-nitrophenoxy)ethanone
CID 60619375
2-(4-bromophenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 7815687
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613688
1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8564515
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-methylbenzoate
CID 2563222
1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 60657012
N-[2,5-dimethyl-3-[2-(4-methyl-2-nitrophenoxy)acetyl]pyrrol-1-yl]benzamide
CID 60541928
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 46641118
1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 28595390
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592559

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone (CID 8563331) is 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone is Cc1ccc(OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone?
The InChIKey is WOIRFYFMIPHWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-11-5-6-18(16(7-11)22(24)25)26-10-17(23)15-8-12(2)21(14(15)4)19-9-13(3)27-20-19/h5-9H,10H2,1-4H3.
What are the key properties of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone?
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone has a molecular weight of 369.38 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone is sourced from PubChem (CID 8563331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).