[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-chlorobenzoate

C16H18ClN3O3 — CID 7838549

IUPAC[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-chlorobenzoate
SMILESCC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H18ClN3O3/c1-10(2)20-14(7-8-18-20)19-15(21)11(3)23-16(22)12-5-4-6-13(17)9-12/h4-11H,1-3H3,(H,19,21)/t11-/m0/s1
InChIKeyIZKRAGQPBKAJSG-NSHDSACASA-N
MW335.79 g/mol
LogP3.30
Rot. Bonds5

About [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-chlorobenzoate

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-chlorobenzoate (PubChem CID 7838549) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-chlorobenzoate
PubChem CID7838549
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-chlorobenzoate
SMILESCC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H18ClN3O3/c1-10(2)20-14(7-8-18-20)19-15(21)11(3)23-16(22)12-5-4-6-13(17)9-12/h4-11H,1-3H3,(H,19,21)/t11-/m0/s1
InChIKeyIZKRAGQPBKAJSG-NSHDSACASA-N
XLogP3.30
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.30
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] 3-chlorobenzoate?
The IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-chlorobenzoate (CID 7838549) is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-chlorobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-chlorobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-chlorobenzoate is CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1cccc(Cl)c1.
What is the InChIKey of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-chlorobenzoate?
The InChIKey is IZKRAGQPBKAJSG-NSHDSACASA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-10(2)20-14(7-8-18-20)19-15(21)11(3)23-16(22)12-5-4-6-13(17)9-12/h4-11H,1-3H3,(H,19,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-chlorobenzoate?
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-chlorobenzoate has a molecular weight of 335.79 g/mol, XLogP of 3.30, 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] 3-chlorobenzoate is sourced from PubChem (CID 7838549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).