[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate

C18H21Cl2N3O4 — CID 7862286

IUPAC[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
SMILESCC(C)n1nccc1NC(=O)[C@H](C)OC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H21Cl2N3O4/c1-10(2)23-16(7-8-21-23)22-17(24)11(3)27-18(25)12(4)26-15-6-5-13(19)9-14(15)20/h5-12H,1-4H3,(H,22,24)/t11-,12+/m0/s1
InChIKeyAGMMEXKKUARPRI-NWDGAFQWSA-N
MW414.29 g/mol
LogP4.11
Rot. Bonds7

About [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate (PubChem CID 7862286) has the molecular formula C18H21Cl2N3O4 and a molecular weight of 414.29 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
PubChem CID7862286
Molecular FormulaC18H21Cl2N3O4
Molecular Weight414.29 g/mol
Exact Mass413.09
IUPAC Name[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
SMILESCC(C)n1nccc1NC(=O)[C@H](C)OC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H21Cl2N3O4/c1-10(2)23-16(7-8-21-23)22-17(24)11(3)27-18(25)12(4)26-15-6-5-13(19)9-14(15)20/h5-12H,1-4H3,(H,22,24)/t11-,12+/m0/s1
InChIKeyAGMMEXKKUARPRI-NWDGAFQWSA-N
XLogP4.11
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862288
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(2,4-dichlorophenoxy)butanoate
CID 42981657
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-2-hydroxybenzoate
CID 8604097
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 8945999
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 8837826
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7872819
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862498
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862559
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 8978186
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775497
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775496
(2S)-2-(2,4-dichlorophenoxy)-N-pyrimidin-2-ylpropanamide
CID 672613

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate (CID 7862286) is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate is CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is AGMMEXKKUARPRI-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H21Cl2N3O4/c1-10(2)23-16(7-8-21-23)22-17(24)11(3)27-18(25)12(4)26-15-6-5-13(19)9-14(15)20/h5-12H,1-4H3,(H,22,24)/t11-,12+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 414.29 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 7862286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).