[1-oxo-1-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]butan-2-yl] quinoxaline-2-carboxylate

C22H19N5O4 — CID 23944309

IUPAC[1-oxo-1-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]butan-2-yl] quinoxaline-2-carboxylate
SMILESCCC(OC(=O)c1cnc2ccccc2n1)C(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C22H19N5O4/c1-2-18(31-22(30)17-13-23-15-10-6-7-11-16(15)24-17)21(29)25-19-12-20(28)27(26-19)14-8-4-3-5-9-14/h3-13,18,26H,2H2,1H3,(H,25,29)
InChIKeyFUYGVQYLDLAUOX-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.68
Rot. Bonds6

About [1-oxo-1-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]butan-2-yl] quinoxaline-2-carboxylate

[1-oxo-1-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]butan-2-yl] quinoxaline-2-carboxylate (PubChem CID 23944309) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is [1-oxo-1-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]butan-2-yl] quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]butan-2-yl] quinoxaline-2-carboxylate
PubChem CID23944309
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name[1-oxo-1-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]butan-2-yl] quinoxaline-2-carboxylate
SMILESCCC(OC(=O)c1cnc2ccccc2n1)C(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C22H19N5O4/c1-2-18(31-22(30)17-13-23-15-10-6-7-11-16(15)24-17)21(29)25-19-12-20(28)27(26-19)14-8-4-3-5-9-14/h3-13,18,26H,2H2,1H3,(H,25,29)
InChIKeyFUYGVQYLDLAUOX-UHFFFAOYSA-N
XLogP2.68
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 23744738
CID 23744738
CID 23744739
CID 23744739
CID 23773471
CID 23773471
CID 23803299
CID 23803299
CID 23831432
CID 23831432
CID 23972260
CID 23972260
CID 23999336
CID 23999336
CID 24055452
CID 24055452
CID 24109751
CID 24109751
CID 27951027
CID 27951027
CID 43028938
CID 43028938
CID 55423821
CID 55423821

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]butan-2-yl] quinoxaline-2-carboxylate?
The IUPAC name of [1-oxo-1-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]butan-2-yl] quinoxaline-2-carboxylate (CID 23944309) is [1-oxo-1-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]butan-2-yl] quinoxaline-2-carboxylate.
What is the SMILES notation for [1-oxo-1-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]butan-2-yl] quinoxaline-2-carboxylate?
The canonical SMILES for [1-oxo-1-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]butan-2-yl] quinoxaline-2-carboxylate is CCC(OC(=O)c1cnc2ccccc2n1)C(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1.
What is the InChIKey of [1-oxo-1-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]butan-2-yl] quinoxaline-2-carboxylate?
The InChIKey is FUYGVQYLDLAUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-2-18(31-22(30)17-13-23-15-10-6-7-11-16(15)24-17)21(29)25-19-12-20(28)27(26-19)14-8-4-3-5-9-14/h3-13,18,26H,2H2,1H3,(H,25,29).
What are the key properties of [1-oxo-1-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]butan-2-yl] quinoxaline-2-carboxylate?
[1-oxo-1-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]butan-2-yl] quinoxaline-2-carboxylate has a molecular weight of 417.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]butan-2-yl] quinoxaline-2-carboxylate is sourced from PubChem (CID 23944309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).