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

C18H23N3O4 — CID 8651975

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenoxy)acetate
SMILESCc1ccccc1OCC(=O)O[C@@H](C)C(=O)Nc1c(C)nn(C)c1C
InChIInChI=1S/C18H23N3O4/c1-11-8-6-7-9-15(11)24-10-16(22)25-14(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
InChIKeyPMBWFKAZACDSAL-AWEZNQCLSA-N
MW345.40 g/mol
LogP2.29
Rot. Bonds6

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

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenoxy)acetate (PubChem CID 8651975) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenoxy)acetate
PubChem CID8651975
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenoxy)acetate
SMILESCc1ccccc1OCC(=O)O[C@@H](C)C(=O)Nc1c(C)nn(C)c1C
InChIInChI=1S/C18H23N3O4/c1-11-8-6-7-9-15(11)24-10-16(22)25-14(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
InChIKeyPMBWFKAZACDSAL-AWEZNQCLSA-N
XLogP2.29
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2-methylphenoxy)propanoate
CID 8750974
[(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-(2-methylphenyl)acetate
CID 8935155
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-chlorophenoxy)acetate
CID 8650159
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-formylphenoxy)acetate
CID 8849787
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 8752134
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-acetylphenoxy)acetate
CID 8849887
[(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] 3-phenylpropanoate
CID 55404984
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(2-phenoxyacetyl)amino]acetate
CID 55405256
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 55419510
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-fluorophenyl)acetate
CID 55405117

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenoxy)acetate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenoxy)acetate (CID 8651975) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenoxy)acetate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenoxy)acetate is Cc1ccccc1OCC(=O)O[C@@H](C)C(=O)Nc1c(C)nn(C)c1C.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenoxy)acetate?
The InChIKey is PMBWFKAZACDSAL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-11-8-6-7-9-15(11)24-10-16(22)25-14(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-(2-methylphenoxy)acetate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenoxy)acetate has a molecular weight of 345.40 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-methylphenoxy)acetate is sourced from PubChem (CID 8651975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).