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

C17H21N3O4 — CID 8648379

IUPAC[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@H](C)C(=O)Nc2c(C)nn(C)c2C)c1
InChIInChI=1S/C17H21N3O4/c1-10-15(11(2)20(4)19-10)18-16(21)12(3)24-17(22)13-7-6-8-14(9-13)23-5/h6-9,12H,1-5H3,(H,18,21)/t12-/m1/s1
InChIKeyQMAFWTHNCBRPHP-GFCCVEGCSA-N
MW331.37 g/mol
LogP2.23
Rot. Bonds5

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

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methoxybenzoate (PubChem CID 8648379) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methoxybenzoate
PubChem CID8648379
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@H](C)C(=O)Nc2c(C)nn(C)c2C)c1
InChIInChI=1S/C17H21N3O4/c1-10-15(11(2)20(4)19-10)18-16(21)12(3)24-17(22)13-7-6-8-14(9-13)23-5/h6-9,12H,1-5H3,(H,18,21)/t12-/m1/s1
InChIKeyQMAFWTHNCBRPHP-GFCCVEGCSA-N
XLogP2.23
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-phenoxybenzoate
CID 8648609
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] pyridine-3-carboxylate
CID 8647499
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-dichlorobenzoate
CID 8935759
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8849577
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-difluorobenzoate
CID 8653449
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-acetylphenoxy)acetate
CID 8849887
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,5-difluorobenzoate
CID 8849083
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 55404453
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8649207
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methyl-3-sulfamoylbenzoate
CID 55568402
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2,4,5-trimethoxybenzoate
CID 8650363
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8949457

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methoxybenzoate?
The IUPAC name of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methoxybenzoate (CID 8648379) is [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methoxybenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methoxybenzoate?
The canonical SMILES for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methoxybenzoate is COc1cccc(C(=O)O[C@H](C)C(=O)Nc2c(C)nn(C)c2C)c1.
What is the InChIKey of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methoxybenzoate?
The InChIKey is QMAFWTHNCBRPHP-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-10-15(11(2)20(4)19-10)18-16(21)12(3)24-17(22)13-7-6-8-14(9-13)23-5/h6-9,12H,1-5H3,(H,18,21)/t12-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methoxybenzoate?
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methoxybenzoate has a molecular weight of 331.37 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methoxybenzoate is sourced from PubChem (CID 8648379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).