diethyl (E)-2-[(1,3-dimethyl-5-oxo-4-phenylpyrazol-4-yl)amino]but-2-enedioate

C19H23N3O5 — CID 46899691

IUPACdiethyl (E)-2-[(1,3-dimethyl-5-oxo-4-phenylpyrazol-4-yl)amino]but-2-enedioate
SMILESCCOC(=O)/C=C(/NC1(c2ccccc2)C(=O)N(C)N=C1C)C(=O)OCC
InChIInChI=1S/C19H23N3O5/c1-5-26-16(23)12-15(17(24)27-6-2)20-19(14-10-8-7-9-11-14)13(3)21-22(4)18(19)25/h7-12,20H,5-6H2,1-4H3/b15-12+
InChIKeyZOPXFJPBMDHXMQ-NTCAYCPXSA-N
MW373.41 g/mol
LogP1.33
Rot. Bonds7

About diethyl (E)-2-[(1,3-dimethyl-5-oxo-4-phenylpyrazol-4-yl)amino]but-2-enedioate

diethyl (E)-2-[(1,3-dimethyl-5-oxo-4-phenylpyrazol-4-yl)amino]but-2-enedioate (PubChem CID 46899691) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is diethyl (E)-2-[(1,3-dimethyl-5-oxo-4-phenylpyrazol-4-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-[(1,3-dimethyl-5-oxo-4-phenylpyrazol-4-yl)amino]but-2-enedioate
PubChem CID46899691
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Namediethyl (E)-2-[(1,3-dimethyl-5-oxo-4-phenylpyrazol-4-yl)amino]but-2-enedioate
SMILESCCOC(=O)/C=C(/NC1(c2ccccc2)C(=O)N(C)N=C1C)C(=O)OCC
InChIInChI=1S/C19H23N3O5/c1-5-26-16(23)12-15(17(24)27-6-2)20-19(14-10-8-7-9-11-14)13(3)21-22(4)18(19)25/h7-12,20H,5-6H2,1-4H3/b15-12+
InChIKeyZOPXFJPBMDHXMQ-NTCAYCPXSA-N
XLogP1.33
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.33
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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Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-[(1,3-dimethyl-5-oxo-4-phenylpyrazol-4-yl)amino]but-2-enedioate?
The IUPAC name of diethyl (E)-2-[(1,3-dimethyl-5-oxo-4-phenylpyrazol-4-yl)amino]but-2-enedioate (CID 46899691) is diethyl (E)-2-[(1,3-dimethyl-5-oxo-4-phenylpyrazol-4-yl)amino]but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-[(1,3-dimethyl-5-oxo-4-phenylpyrazol-4-yl)amino]but-2-enedioate?
The canonical SMILES for diethyl (E)-2-[(1,3-dimethyl-5-oxo-4-phenylpyrazol-4-yl)amino]but-2-enedioate is CCOC(=O)/C=C(/NC1(c2ccccc2)C(=O)N(C)N=C1C)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-[(1,3-dimethyl-5-oxo-4-phenylpyrazol-4-yl)amino]but-2-enedioate?
The InChIKey is ZOPXFJPBMDHXMQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-5-26-16(23)12-15(17(24)27-6-2)20-19(14-10-8-7-9-11-14)13(3)21-22(4)18(19)25/h7-12,20H,5-6H2,1-4H3/b15-12+.
What are the key properties of diethyl (E)-2-[(1,3-dimethyl-5-oxo-4-phenylpyrazol-4-yl)amino]but-2-enedioate?
diethyl (E)-2-[(1,3-dimethyl-5-oxo-4-phenylpyrazol-4-yl)amino]but-2-enedioate has a molecular weight of 373.41 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-[(1,3-dimethyl-5-oxo-4-phenylpyrazol-4-yl)amino]but-2-enedioate is sourced from PubChem (CID 46899691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).