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

C16H19N3O4 — CID 55405158

IUPAC[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxybenzoate
SMILESCc1nn(C)c(C)c1NC(=O)C(C)OC(=O)c1ccccc1O
InChIInChI=1S/C16H19N3O4/c1-9-14(10(2)19(4)18-9)17-15(21)11(3)23-16(22)12-7-5-6-8-13(12)20/h5-8,11,20H,1-4H3,(H,17,21)
InChIKeyUVAURVYHRHTXRD-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.93
Rot. Bonds4

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

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxybenzoate (PubChem CID 55405158) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxybenzoate
PubChem CID55405158
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxybenzoate
SMILESCc1nn(C)c(C)c1NC(=O)C(C)OC(=O)c1ccccc1O
InChIInChI=1S/C16H19N3O4/c1-9-14(10(2)19(4)18-9)17-15(21)11(3)23-16(22)12-7-5-6-8-13(12)20/h5-8,11,20H,1-4H3,(H,17,21)
InChIKeyUVAURVYHRHTXRD-UHFFFAOYSA-N
XLogP1.93
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate
CID 8649378
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 55404398
[(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-methylsulfanylpyridine-3-carboxylate
CID 8652614
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] pyridine-2-carboxylate
CID 8647263
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 8653554
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 40812442
[(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] thiophene-2-carboxylate
CID 8648821

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxybenzoate?
The IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxybenzoate (CID 55405158) is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxybenzoate.
What is the SMILES notation for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxybenzoate?
The canonical SMILES for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxybenzoate is Cc1nn(C)c(C)c1NC(=O)C(C)OC(=O)c1ccccc1O.
What is the InChIKey of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxybenzoate?
The InChIKey is UVAURVYHRHTXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-9-14(10(2)19(4)18-9)17-15(21)11(3)23-16(22)12-7-5-6-8-13(12)20/h5-8,11,20H,1-4H3,(H,17,21).
What are the key properties of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxybenzoate?
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxybenzoate has a molecular weight of 317.35 g/mol, XLogP of 1.93, 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-hydroxybenzoate is sourced from PubChem (CID 55405158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).