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

C20H27N3O5 — CID 8708029

IUPAC[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccnn2C(C)C)cc1OCC
InChIInChI=1S/C20H27N3O5/c1-6-26-16-9-8-15(12-17(16)27-7-2)20(25)28-14(5)19(24)22-18-10-11-21-23(18)13(3)4/h8-14H,6-7H2,1-5H3,(H,22,24)/t14-/m1/s1
InChIKeyNDGQBPXTKGVTGO-CQSZACIVSA-N
MW389.45 g/mol
LogP3.45
Rot. Bonds9

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

[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3,4-diethoxybenzoate (PubChem CID 8708029) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3,4-diethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3,4-diethoxybenzoate
PubChem CID8708029
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccnn2C(C)C)cc1OCC
InChIInChI=1S/C20H27N3O5/c1-6-26-16-9-8-15(12-17(16)27-7-2)20(25)28-14(5)19(24)22-18-10-11-21-23(18)13(3)4/h8-14H,6-7H2,1-5H3,(H,22,24)/t14-/m1/s1
InChIKeyNDGQBPXTKGVTGO-CQSZACIVSA-N
XLogP3.45
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3,4-diethoxybenzoate with MolForge

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Related Compounds

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194368
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213317
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507281
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507283
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-benzoylbenzoate
CID 7203676
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(acetamidomethyl)benzoate
CID 46819034
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-methylsulfonylbenzoate
CID 7744572
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-phenoxybenzoate
CID 7838028
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662894
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 8952988
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740355
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 7679636

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3,4-diethoxybenzoate?
The IUPAC name of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3,4-diethoxybenzoate (CID 8708029) is [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3,4-diethoxybenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3,4-diethoxybenzoate?
The canonical SMILES for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccnn2C(C)C)cc1OCC.
What is the InChIKey of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3,4-diethoxybenzoate?
The InChIKey is NDGQBPXTKGVTGO-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-6-26-16-9-8-15(12-17(16)27-7-2)20(25)28-14(5)19(24)22-18-10-11-21-23(18)13(3)4/h8-14H,6-7H2,1-5H3,(H,22,24)/t14-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3,4-diethoxybenzoate?
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3,4-diethoxybenzoate has a molecular weight of 389.45 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3,4-diethoxybenzoate is sourced from PubChem (CID 8708029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).