1-O-ethyl 4-O-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-but-2-enedioate

C15H21N3O5 — CID 42902059

IUPAC1-O-ethyl 4-O-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OC(C)C(=O)Nc1ccnn1C(C)C
InChIInChI=1S/C15H21N3O5/c1-5-22-13(19)6-7-14(20)23-11(4)15(21)17-12-8-9-16-18(12)10(2)3/h6-11H,5H2,1-4H3,(H,17,21)/b7-6+
InChIKeyDJNPBXDZVQGOHX-VOTSOKGWSA-N
MW323.35 g/mol
LogP1.45
Rot. Bonds7

About 1-O-ethyl 4-O-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-but-2-enedioate

1-O-ethyl 4-O-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-but-2-enedioate (PubChem CID 42902059) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-but-2-enedioate
PubChem CID42902059
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name1-O-ethyl 4-O-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OC(C)C(=O)Nc1ccnn1C(C)C
InChIInChI=1S/C15H21N3O5/c1-5-22-13(19)6-7-14(20)23-11(4)15(21)17-12-8-9-16-18(12)10(2)3/h6-11H,5H2,1-4H3,(H,17,21)/b7-6+
InChIKeyDJNPBXDZVQGOHX-VOTSOKGWSA-N
XLogP1.45
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867871
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881849
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021208
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604837
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8574959
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8574964
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methylthiophene-2-carboxylate
CID 47004079
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3,4-diethoxybenzoate
CID 8708029
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527055
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 31402919
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-(4-fluorophenyl)acetate
CID 8612742
(2R)-2-amino-N-(2-propan-2-ylpyrazol-3-yl)pentanamide
CID 103794002

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-but-2-enedioate (CID 42902059) is 1-O-ethyl 4-O-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OC(C)C(=O)Nc1ccnn1C(C)C.
What is the InChIKey of 1-O-ethyl 4-O-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-but-2-enedioate?
The InChIKey is DJNPBXDZVQGOHX-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-5-22-13(19)6-7-14(20)23-11(4)15(21)17-12-8-9-16-18(12)10(2)3/h6-11H,5H2,1-4H3,(H,17,21)/b7-6+.
What are the key properties of 1-O-ethyl 4-O-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-but-2-enedioate?
1-O-ethyl 4-O-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-but-2-enedioate has a molecular weight of 323.35 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-but-2-enedioate is sourced from PubChem (CID 42902059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).