[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (2S)-2-phenoxybutanoate

C18H23N3O4 — CID 7704995

IUPAC[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (2S)-2-phenoxybutanoate
SMILESCC[C@H](Oc1ccccc1)C(=O)OCC(=O)Nc1c(C)nn(C)c1C
InChIInChI=1S/C18H23N3O4/c1-5-15(25-14-9-7-6-8-10-14)18(23)24-11-16(22)19-17-12(2)20-21(4)13(17)3/h6-10,15H,5,11H2,1-4H3,(H,19,22)/t15-/m0/s1
InChIKeyDGMWETSNAUIXPR-HNNXBMFYSA-N
MW345.40 g/mol
LogP2.38
Rot. Bonds7

About [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (2S)-2-phenoxybutanoate

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (2S)-2-phenoxybutanoate (PubChem CID 7704995) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (2S)-2-phenoxybutanoate.

Molecular Properties

Compound Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (2S)-2-phenoxybutanoate
PubChem CID7704995
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (2S)-2-phenoxybutanoate
SMILESCC[C@H](Oc1ccccc1)C(=O)OCC(=O)Nc1c(C)nn(C)c1C
InChIInChI=1S/C18H23N3O4/c1-5-15(25-14-9-7-6-8-10-14)18(23)24-11-16(22)19-17-12(2)20-21(4)13(17)3/h6-10,15H,5,11H2,1-4H3,(H,19,22)/t15-/m0/s1
InChIKeyDGMWETSNAUIXPR-HNNXBMFYSA-N
XLogP2.38
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (2S)-2-phenoxybutanoate with MolForge

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Related Compounds

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7233230
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2R)-2-phenoxybutanoate
CID 8841250
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7233331
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-phenylacetate
CID 7697898
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833656
[2-(2-carbamoylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7233387
[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7233309
ethyl 4-[[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]amino]benzoate
CID 7233328
[2-(2-methoxyanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7233320
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-phenoxypropanoate
CID 8653227
[2-(benzylamino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555759
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7233343

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (2S)-2-phenoxybutanoate?
The IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (2S)-2-phenoxybutanoate (CID 7704995) is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (2S)-2-phenoxybutanoate.
What is the SMILES notation for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (2S)-2-phenoxybutanoate?
The canonical SMILES for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (2S)-2-phenoxybutanoate is CC[C@H](Oc1ccccc1)C(=O)OCC(=O)Nc1c(C)nn(C)c1C.
What is the InChIKey of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (2S)-2-phenoxybutanoate?
The InChIKey is DGMWETSNAUIXPR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-5-15(25-14-9-7-6-8-10-14)18(23)24-11-16(22)19-17-12(2)20-21(4)13(17)3/h6-10,15H,5,11H2,1-4H3,(H,19,22)/t15-/m0/s1.
What are the key properties of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (2S)-2-phenoxybutanoate?
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (2S)-2-phenoxybutanoate has a molecular weight of 345.40 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (2S)-2-phenoxybutanoate is sourced from PubChem (CID 7704995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).