[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-bromo-4-fluorobenzoate

C16H17BrFN3O3 — CID 8837562

IUPAC[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-bromo-4-fluorobenzoate
SMILESCC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C16H17BrFN3O3/c1-9(2)21-14(6-7-19-21)20-15(22)10(3)24-16(23)12-5-4-11(18)8-13(12)17/h4-10H,1-3H3,(H,20,22)/t10-/m1/s1
InChIKeyZDJGQVJWEMFOCT-SNVBAGLBSA-N
MW398.23 g/mol
LogP3.55
Rot. Bonds5

About [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-bromo-4-fluorobenzoate

[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-bromo-4-fluorobenzoate (PubChem CID 8837562) has the molecular formula C16H17BrFN3O3 and a molecular weight of 398.23 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-bromo-4-fluorobenzoate
PubChem CID8837562
Molecular FormulaC16H17BrFN3O3
Molecular Weight398.23 g/mol
Exact Mass397.04
IUPAC Name[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-bromo-4-fluorobenzoate
SMILESCC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C16H17BrFN3O3/c1-9(2)21-14(6-7-19-21)20-15(22)10(3)24-16(23)12-5-4-11(18)8-13(12)17/h4-10H,1-3H3,(H,20,22)/t10-/m1/s1
InChIKeyZDJGQVJWEMFOCT-SNVBAGLBSA-N
XLogP3.55
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.23
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-bromo-4-fluorobenzoate with MolForge

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Related Compounds

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837439
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 46613799
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837440
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775496
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775497
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-2-hydroxybenzoate
CID 8604097
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-(4-fluorophenyl)acetate
CID 8612742
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837465
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975416
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507283
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507281
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975389

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-bromo-4-fluorobenzoate (CID 8837562) is [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-bromo-4-fluorobenzoate is CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1ccc(F)cc1Br.
What is the InChIKey of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-bromo-4-fluorobenzoate?
The InChIKey is ZDJGQVJWEMFOCT-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H17BrFN3O3/c1-9(2)21-14(6-7-19-21)20-15(22)10(3)24-16(23)12-5-4-11(18)8-13(12)17/h4-10H,1-3H3,(H,20,22)/t10-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-bromo-4-fluorobenzoate?
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-bromo-4-fluorobenzoate has a molecular weight of 398.23 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 8837562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).