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

C17H21N3O4 — CID 55404398

IUPAC[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OC(C)C(=O)Nc2c(C)nn(C)c2C)c1
InChIInChI=1S/C17H21N3O4/c1-9-6-7-14(21)13(8-9)17(23)24-12(4)16(22)18-15-10(2)19-20(5)11(15)3/h6-8,12,21H,1-5H3,(H,18,22)
InChIKeyMEWHZEPAJQWKCI-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.23
Rot. Bonds4

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

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate (PubChem CID 55404398) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate
PubChem CID55404398
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OC(C)C(=O)Nc2c(C)nn(C)c2C)c1
InChIInChI=1S/C17H21N3O4/c1-9-6-7-14(21)13(8-9)17(23)24-12(4)16(22)18-15-10(2)19-20(5)11(15)3/h6-8,12,21H,1-5H3,(H,18,22)
InChIKeyMEWHZEPAJQWKCI-UHFFFAOYSA-N
XLogP2.23
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxybenzoate
CID 55405158
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate
CID 8649378
[(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] 2,4,5-trimethoxybenzoate
CID 8650363
[(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] 3,4-dichlorobenzoate
CID 8935759
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11935217
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958740
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,5-difluorobenzoate
CID 8849083
[(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-phenoxybenzoate
CID 8648873
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate
CID 8972382

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate?
The IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate (CID 55404398) is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate.
What is the SMILES notation for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate?
The canonical SMILES for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate is Cc1ccc(O)c(C(=O)OC(C)C(=O)Nc2c(C)nn(C)c2C)c1.
What is the InChIKey of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate?
The InChIKey is MEWHZEPAJQWKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-9-6-7-14(21)13(8-9)17(23)24-12(4)16(22)18-15-10(2)19-20(5)11(15)3/h6-8,12,21H,1-5H3,(H,18,22).
What are the key properties of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate?
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate has a molecular weight of 331.37 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 55404398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).