[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-bromofuran-2-carboxylate

C13H14BrN3O4 — CID 18081951

IUPAC[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-bromofuran-2-carboxylate
SMILESCC(C)n1nccc1NC(=O)COC(=O)c1ccc(Br)o1
InChIInChI=1S/C13H14BrN3O4/c1-8(2)17-11(5-6-15-17)16-12(18)7-20-13(19)9-3-4-10(14)21-9/h3-6,8H,7H2,1-2H3,(H,16,18)
InChIKeyZSEFBYMCLOXUTG-UHFFFAOYSA-N
MW356.18 g/mol
LogP2.62
Rot. Bonds5

About [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-bromofuran-2-carboxylate

[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-bromofuran-2-carboxylate (PubChem CID 18081951) has the molecular formula C13H14BrN3O4 and a molecular weight of 356.18 g/mol. Its IUPAC name is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-bromofuran-2-carboxylate
PubChem CID18081951
Molecular FormulaC13H14BrN3O4
Molecular Weight356.18 g/mol
Exact Mass355.02
IUPAC Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-bromofuran-2-carboxylate
SMILESCC(C)n1nccc1NC(=O)COC(=O)c1ccc(Br)o1
InChIInChI=1S/C13H14BrN3O4/c1-8(2)17-11(5-6-15-17)16-12(18)7-20-13(19)9-3-4-10(14)21-9/h3-6,8H,7H2,1-2H3,(H,16,18)
InChIKeyZSEFBYMCLOXUTG-UHFFFAOYSA-N
XLogP2.62
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(acetamidomethyl)benzoate
CID 18195644
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2573841
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3,4-difluorobenzoate
CID 18194519
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2573846
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-methylsulfonylbenzoate
CID 18083220
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-hydroxy-4-methylbenzoate
CID 16619928
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-nitrobenzoate
CID 7834994
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7625091
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-fluoro-4-methylbenzoate
CID 18092403
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] quinoline-2-carboxylate
CID 7813108
[2-[di(propan-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2390481
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-bromofuran-2-carboxylate
CID 7716846

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-bromofuran-2-carboxylate (CID 18081951) is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-bromofuran-2-carboxylate is CC(C)n1nccc1NC(=O)COC(=O)c1ccc(Br)o1.
What is the InChIKey of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-bromofuran-2-carboxylate?
The InChIKey is ZSEFBYMCLOXUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O4/c1-8(2)17-11(5-6-15-17)16-12(18)7-20-13(19)9-3-4-10(14)21-9/h3-6,8H,7H2,1-2H3,(H,16,18).
What are the key properties of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-bromofuran-2-carboxylate?
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-bromofuran-2-carboxylate has a molecular weight of 356.18 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 18081951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).