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

C18H23N3O3 — CID 8972382

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate
SMILESCc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C18H23N3O3/c1-11-6-8-15(9-7-11)10-16(22)24-14(4)18(23)19-17-12(2)20-21(5)13(17)3/h6-9,14H,10H2,1-5H3,(H,19,23)/t14-/m0/s1
InChIKeyROEWJTZAEIAOCI-AWEZNQCLSA-N
MW329.40 g/mol
LogP2.46
Rot. Bonds5

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

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate (PubChem CID 8972382) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate
PubChem CID8972382
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate
SMILESCc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C18H23N3O3/c1-11-6-8-15(9-7-11)10-16(22)24-14(4)18(23)19-17-12(2)20-21(5)13(17)3/h6-9,14H,10H2,1-5H3,(H,19,23)/t14-/m0/s1
InChIKeyROEWJTZAEIAOCI-AWEZNQCLSA-N
XLogP2.46
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate
CID 55404638
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-fluorophenyl)acetate
CID 55405117
[(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] 3-(4-methylphenyl)sulfonylpropanoate
CID 8749453
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-phenylpropanoate
CID 55404984
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 46660046
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 18230514
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-benzylphenoxy)acetate
CID 8747848
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(tetrazol-1-yl)acetate
CID 8881187
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-chlorophenoxy)acetate
CID 8650159
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenoxy)acetate
CID 8651975
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848402

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate (CID 8972382) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate is Cc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate?
The InChIKey is ROEWJTZAEIAOCI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11-6-8-15(9-7-11)10-16(22)24-14(4)18(23)19-17-12(2)20-21(5)13(17)3/h6-9,14H,10H2,1-5H3,(H,19,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate has a molecular weight of 329.40 g/mol, XLogP of 2.46, 5 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-(4-methylphenyl)acetate is sourced from PubChem (CID 8972382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).