1-[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]ethanone

C17H13BrN2O3 — CID 143434093

IUPAC1-[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]ethanone
SMILESCC(=O)c1cc(C(=O)c2c(-c3ccc(Br)cc3)noc2C)c[nH]1
InChIInChI=1S/C17H13BrN2O3/c1-9(21)14-7-12(8-19-14)17(22)15-10(2)23-20-16(15)11-3-5-13(18)6-4-11/h3-8,19H,1-2H3
InChIKeyDJEUIVJLMODGIH-UHFFFAOYSA-N
MW373.21 g/mol
LogP4.17
Rot. Bonds4

About 1-[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]ethanone

1-[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]ethanone (PubChem CID 143434093) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is 1-[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]ethanone
PubChem CID143434093
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name1-[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]ethanone
SMILESCC(=O)c1cc(C(=O)c2c(-c3ccc(Br)cc3)noc2C)c[nH]1
InChIInChI=1S/C17H13BrN2O3/c1-9(21)14-7-12(8-19-14)17(22)15-10(2)23-20-16(15)11-3-5-13(18)6-4-11/h3-8,19H,1-2H3
InChIKeyDJEUIVJLMODGIH-UHFFFAOYSA-N
XLogP4.17
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] acetate
CID 174548032
4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2,2-difluoroethyl)-1H-pyrrole-2-carboxamide
CID 90977693
[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 57457719
[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-propan-2-ylcarbamate
CID 69251912
[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-(4-hydroxycyclohexyl)carbamate
CID 69252686
4-[3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-cyclopentyl-1H-pyrrole-2-carboxamide
CID 57480075
2-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]acetic acid
CID 174562736
2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H-pyrrol-2-yl]acetic acid
CID 174548092
N'-(4-bromo-1H-pyrrole-2-carbonyl)-5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 31597486
[3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl]-(7-fluoro-1-benzofuran-2-yl)methanone
CID 69268513
(2E,4E)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylhexa-2,4-dienoic acid
CID 89366289
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[5-[1-(pyridin-2-ylmethylamino)ethenyl]-1H-pyrrol-3-yl]methanone
CID 143434094

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]ethanone?
The IUPAC name of 1-[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]ethanone (CID 143434093) is 1-[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]ethanone is CC(=O)c1cc(C(=O)c2c(-c3ccc(Br)cc3)noc2C)c[nH]1.
What is the InChIKey of 1-[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]ethanone?
The InChIKey is DJEUIVJLMODGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-9(21)14-7-12(8-19-14)17(22)15-10(2)23-20-16(15)11-3-5-13(18)6-4-11/h3-8,19H,1-2H3.
What are the key properties of 1-[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]ethanone?
1-[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]ethanone has a molecular weight of 373.21 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]ethanone is sourced from PubChem (CID 143434093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).