4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethylpyrrole-2-carboxamide

C13H16BrN3O2 — CID 78916943

IUPAC4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethylpyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NCc1c(C)noc1C
InChIInChI=1S/C13H16BrN3O2/c1-4-17-7-10(14)5-12(17)13(18)15-6-11-8(2)16-19-9(11)3/h5,7H,4,6H2,1-3H3,(H,15,18)
InChIKeyBUZMXYGYRUNUAG-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.81
Rot. Bonds4

About 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethylpyrrole-2-carboxamide

4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethylpyrrole-2-carboxamide (PubChem CID 78916943) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethylpyrrole-2-carboxamide
PubChem CID78916943
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethylpyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NCc1c(C)noc1C
InChIInChI=1S/C13H16BrN3O2/c1-4-17-7-10(14)5-12(17)13(18)15-6-11-8(2)16-19-9(11)3/h5,7H,4,6H2,1-3H3,(H,15,18)
InChIKeyBUZMXYGYRUNUAG-UHFFFAOYSA-N
XLogP2.81
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-propylpyrrole-2-carboxamide
CID 79225029
4-bromo-1-ethyl-N-[(2-methylpyrazol-3-yl)methyl]pyrrole-2-carboxamide
CID 55137906
4-bromo-1-ethyl-N-[(6-methyl-3-pyridinyl)methyl]pyrrole-2-carboxamide
CID 62727673
4-bromo-1-ethyl-N-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxamide
CID 62728987
4-bromo-1-ethyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrrole-2-carboxamide
CID 54902024
4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43640635
4-bromo-1-ethyl-N-[(3-methylthiophen-2-yl)methyl]pyrrole-2-carboxamide
CID 78990952
4-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-propylpyrrole-2-carboxamide
CID 54903625
4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid
CID 43639565
4-bromo-1-ethyl-N-[(2R)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 83031512
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4,5-triethoxybenzamide
CID 47861587
4-bromo-N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-ethylpyrrole-2-carboxamide
CID 99840366

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethylpyrrole-2-carboxamide (CID 78916943) is 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethylpyrrole-2-carboxamide is CCn1cc(Br)cc1C(=O)NCc1c(C)noc1C.
What is the InChIKey of 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethylpyrrole-2-carboxamide?
The InChIKey is BUZMXYGYRUNUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-4-17-7-10(14)5-12(17)13(18)15-6-11-8(2)16-19-9(11)3/h5,7H,4,6H2,1-3H3,(H,15,18).
What are the key properties of 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethylpyrrole-2-carboxamide?
4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethylpyrrole-2-carboxamide has a molecular weight of 326.19 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethylpyrrole-2-carboxamide is sourced from PubChem (CID 78916943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).