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

C18H22N4O6 — CID 8973121

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O6/c1-6-27-15-8-7-13(9-14(15)22(25)26)18(24)28-12(4)17(23)19-16-10(2)20-21(5)11(16)3/h7-9,12H,6H2,1-5H3,(H,19,23)/t12-/m0/s1
InChIKeyJUMVISDBXPBNDE-LBPRGKRZSA-N
MW390.40 g/mol
LogP2.53
Rot. Bonds7

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

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethoxy-3-nitrobenzoate (PubChem CID 8973121) has the molecular formula C18H22N4O6 and a molecular weight of 390.40 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethoxy-3-nitrobenzoate
PubChem CID8973121
Molecular FormulaC18H22N4O6
Molecular Weight390.40 g/mol
Exact Mass390.15
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O6/c1-6-27-15-8-7-13(9-14(15)22(25)26)18(24)28-12(4)17(23)19-16-10(2)20-21(5)11(16)3/h7-9,12H,6H2,1-5H3,(H,19,23)/t12-/m0/s1
InChIKeyJUMVISDBXPBNDE-LBPRGKRZSA-N
XLogP2.53
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 8973123
4-ethoxy-3-nitro-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]benzamide
CID 9153012
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389044
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 46809257
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306209
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306389
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-dichlorobenzoate
CID 8935759
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 46809201
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306412
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389182
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-difluorobenzoate
CID 8653449
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 55362007

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethoxy-3-nitrobenzoate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethoxy-3-nitrobenzoate (CID 8973121) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethoxy-3-nitrobenzoate is CCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethoxy-3-nitrobenzoate?
The InChIKey is JUMVISDBXPBNDE-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N4O6/c1-6-27-15-8-7-13(9-14(15)22(25)26)18(24)28-12(4)17(23)19-16-10(2)20-21(5)11(16)3/h7-9,12H,6H2,1-5H3,(H,19,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethoxy-3-nitrobenzoate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethoxy-3-nitrobenzoate has a molecular weight of 390.40 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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] 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 8973121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).