ethyl 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-carbamoylpyrrole-2-carboxylate

C19H16BrN3O5 — CID 68862218

IUPACethyl 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-carbamoylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2c(-c3ccc(Br)cc3)noc2C)cn1C(N)=O
InChIInChI=1S/C19H16BrN3O5/c1-3-27-18(25)14-8-12(9-23(14)19(21)26)17(24)15-10(2)28-22-16(15)11-4-6-13(20)7-5-11/h4-9H,3H2,1-2H3,(H2,21,26)
InChIKeyVYPSKPVCDGCYAH-UHFFFAOYSA-N
MW446.26 g/mol
LogP3.55
Rot. Bonds5

About ethyl 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-carbamoylpyrrole-2-carboxylate

ethyl 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-carbamoylpyrrole-2-carboxylate (PubChem CID 68862218) has the molecular formula C19H16BrN3O5 and a molecular weight of 446.26 g/mol. Its IUPAC name is ethyl 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-carbamoylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-carbamoylpyrrole-2-carboxylate
PubChem CID68862218
Molecular FormulaC19H16BrN3O5
Molecular Weight446.26 g/mol
Exact Mass445.03
IUPAC Nameethyl 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-carbamoylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2c(-c3ccc(Br)cc3)noc2C)cn1C(N)=O
InChIInChI=1S/C19H16BrN3O5/c1-3-27-18(25)14-8-12(9-23(14)19(21)26)17(24)15-10(2)28-22-16(15)11-4-6-13(20)7-5-11/h4-9H,3H2,1-2H3,(H2,21,26)
InChIKeyVYPSKPVCDGCYAH-UHFFFAOYSA-N
XLogP3.55
TPSA117.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-carbamoylpyrrole-2-carboxylate with MolForge

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Related Compounds

cyclopropylmethyl 1-carbamoyl-4-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate
CID 57466746
methyl 1-(3-amino-3-oxoprop-1-ynyl)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate
CID 57464420
ethyl 5-amino-3-(4-bromophenyl)-1,2-oxazole-4-carboxylate
CID 59145411
1-[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]ethanone
CID 143434093
[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] acetate
CID 174548032
ethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate
CID 66598806
ethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 134588402
[3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl]-(7-fluoro-1-benzofuran-2-yl)methanone
CID 69268513
[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-propan-2-ylcarbamate
CID 69251912
ethyl 5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-4-carboxylate
CID 134588386
methyl 1-(3-amino-3-oxoprop-1-ynyl)-4-[3-(2-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate
CID 68864344
4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2,2-difluoroethyl)-1H-pyrrole-2-carboxamide
CID 90977693

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-carbamoylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-carbamoylpyrrole-2-carboxylate (CID 68862218) is ethyl 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-carbamoylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-carbamoylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-carbamoylpyrrole-2-carboxylate is CCOC(=O)c1cc(C(=O)c2c(-c3ccc(Br)cc3)noc2C)cn1C(N)=O.
What is the InChIKey of ethyl 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-carbamoylpyrrole-2-carboxylate?
The InChIKey is VYPSKPVCDGCYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O5/c1-3-27-18(25)14-8-12(9-23(14)19(21)26)17(24)15-10(2)28-22-16(15)11-4-6-13(20)7-5-11/h4-9H,3H2,1-2H3,(H2,21,26).
What are the key properties of ethyl 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-carbamoylpyrrole-2-carboxylate?
ethyl 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-carbamoylpyrrole-2-carboxylate has a molecular weight of 446.26 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-carbamoylpyrrole-2-carboxylate is sourced from PubChem (CID 68862218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).