[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate

C17H21N3O3 — CID 8649378

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1c(C)nn(C)c1C
InChIInChI=1S/C17H21N3O3/c1-10-8-6-7-9-14(10)17(22)23-13(4)16(21)18-15-11(2)19-20(5)12(15)3/h6-9,13H,1-5H3,(H,18,21)/t13-/m0/s1
InChIKeyDGJXLTLGQKWOBQ-ZDUSSCGKSA-N
MW315.37 g/mol
LogP2.53
Rot. Bonds4

About [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate (PubChem CID 8649378) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate
PubChem CID8649378
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1c(C)nn(C)c1C
InChIInChI=1S/C17H21N3O3/c1-10-8-6-7-9-14(10)17(22)23-13(4)16(21)18-15-11(2)19-20(5)12(15)3/h6-9,13H,1-5H3,(H,18,21)/t13-/m0/s1
InChIKeyDGJXLTLGQKWOBQ-ZDUSSCGKSA-N
XLogP2.53
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate with MolForge

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Related Compounds

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxybenzoate
CID 55405158
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8653060
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylsulfonylbenzoate
CID 8886847
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11935217
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-phenoxybenzoate
CID 8648873
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenyl)acetate
CID 8935155
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8652614
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] pyridine-2-carboxylate
CID 8647263
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] quinoline-2-carboxylate
CID 8647578
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8880607
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 55404398
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 8653554

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate (CID 8649378) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate is Cc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1c(C)nn(C)c1C.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate?
The InChIKey is DGJXLTLGQKWOBQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-10-8-6-7-9-14(10)17(22)23-13(4)16(21)18-15-11(2)19-20(5)12(15)3/h6-9,13H,1-5H3,(H,18,21)/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate has a molecular weight of 315.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate is sourced from PubChem (CID 8649378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).