[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate

C18H21Cl2N3O4 — CID 8945999

IUPAC[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
SMILESCc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H21Cl2N3O4/c1-9-16(10(2)23(5)22-9)21-17(24)11(3)27-18(25)12(4)26-15-7-6-13(19)8-14(15)20/h6-8,11-12H,1-5H3,(H,21,24)/t11-,12-/m1/s1
InChIKeySHFZCDWFGRODEX-VXGBXAGGSA-N
MW414.29 g/mol
LogP3.68
Rot. Bonds6

About [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate (PubChem CID 8945999) has the molecular formula C18H21Cl2N3O4 and a molecular weight of 414.29 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
PubChem CID8945999
Molecular FormulaC18H21Cl2N3O4
Molecular Weight414.29 g/mol
Exact Mass413.09
IUPAC Name[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
SMILESCc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H21Cl2N3O4/c1-9-16(10(2)23(5)22-9)21-17(24)11(3)27-18(25)12(4)26-15-7-6-13(19)8-14(15)20/h6-8,11-12H,1-5H3,(H,21,24)/t11-,12-/m1/s1
InChIKeySHFZCDWFGRODEX-VXGBXAGGSA-N
XLogP3.68
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8742219
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-phenoxypropanoate
CID 8653227
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862288
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862286
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-dichlorobenzoate
CID 8935759
[(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)-2-(2,4-dichlorophenoxy)-N-(2,6-dimethylphenyl)propanamide
CID 6922800
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-chlorophenoxy)acetate
CID 8650159

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate (CID 8945999) is [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate is Cc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is SHFZCDWFGRODEX-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H21Cl2N3O4/c1-9-16(10(2)23(5)22-9)21-17(24)11(3)27-18(25)12(4)26-15-7-6-13(19)8-14(15)20/h6-8,11-12H,1-5H3,(H,21,24)/t11-,12-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 414.29 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 8945999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).