[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chloro-6-fluorobenzoate

C16H17ClFN3O3 — CID 7820306

IUPAC[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chloro-6-fluorobenzoate
SMILESCC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C16H17ClFN3O3/c1-9(2)21-13(7-8-19-21)20-15(22)10(3)24-16(23)14-11(17)5-4-6-12(14)18/h4-10H,1-3H3,(H,20,22)/t10-/m0/s1
InChIKeyQGTFFGDOMISVRU-JTQLQIEISA-N
MW353.78 g/mol
LogP3.44
Rot. Bonds5

About [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chloro-6-fluorobenzoate

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chloro-6-fluorobenzoate (PubChem CID 7820306) has the molecular formula C16H17ClFN3O3 and a molecular weight of 353.78 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chloro-6-fluorobenzoate
PubChem CID7820306
Molecular FormulaC16H17ClFN3O3
Molecular Weight353.78 g/mol
Exact Mass353.09
IUPAC Name[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chloro-6-fluorobenzoate
SMILESCC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C16H17ClFN3O3/c1-9(2)21-13(7-8-19-21)20-15(22)10(3)24-16(23)14-11(17)5-4-6-12(14)18/h4-10H,1-3H3,(H,20,22)/t10-/m0/s1
InChIKeyQGTFFGDOMISVRU-JTQLQIEISA-N
XLogP3.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chloro-6-fluorobenzoate (CID 7820306) is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chloro-6-fluorobenzoate is CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1c(F)cccc1Cl.
What is the InChIKey of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chloro-6-fluorobenzoate?
The InChIKey is QGTFFGDOMISVRU-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17ClFN3O3/c1-9(2)21-13(7-8-19-21)20-15(22)10(3)24-16(23)14-11(17)5-4-6-12(14)18/h4-10H,1-3H3,(H,20,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chloro-6-fluorobenzoate?
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chloro-6-fluorobenzoate has a molecular weight of 353.78 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 7820306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).