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

C17H19N3O5 — CID 8649207

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19N3O5/c1-9-15(10(2)20(4)19-9)18-16(21)11(3)25-17(22)12-5-6-13-14(7-12)24-8-23-13/h5-7,11H,8H2,1-4H3,(H,18,21)/t11-/m0/s1
InChIKeyZCGAXDHMCFJOKT-NSHDSACASA-N
MW345.36 g/mol
LogP1.95
Rot. Bonds4

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

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate (PubChem CID 8649207) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate
PubChem CID8649207
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19N3O5/c1-9-15(10(2)20(4)19-9)18-16(21)11(3)25-17(22)12-5-6-13-14(7-12)24-8-23-13/h5-7,11H,8H2,1-4H3,(H,18,21)/t11-/m0/s1
InChIKeyZCGAXDHMCFJOKT-NSHDSACASA-N
XLogP1.95
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

[(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] 3,4-difluorobenzoate
CID 8653449
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556565
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012015
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-dithian-2-yl)benzoate
CID 8950438
[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] 4-methylsulfanylbenzoate
CID 8949457
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,5-difluorobenzoate
CID 8849083
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methoxybenzoate
CID 8648379
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] pyridine-3-carboxylate
CID 8647499
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 8743672
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8950145

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate (CID 8649207) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate is Cc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is ZCGAXDHMCFJOKT-NSHDSACASA-N. The full InChI is InChI=1S/C17H19N3O5/c1-9-15(10(2)20(4)19-9)18-16(21)11(3)25-17(22)12-5-6-13-14(7-12)24-8-23-13/h5-7,11H,8H2,1-4H3,(H,18,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 8649207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).