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Ethyl 1-[3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]phenyl]pyrazole-3-carboxylate

C23H21N5O3 — CID 55688624

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 1-[3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)c3ccc4nc(C)c(C)nc4c3)c2)n1
InChIInChI=1S/C23H21N5O3/c1-4-31-23(30)20-10-11-28(27-20)18-7-5-6-17(13-18)26-22(29)16-8-9-19-21(12-16)25-15(3)14(2)24-19/h5-13H,4H2,1-3H3,(H,26,29)
InChIKeyXKEDTHHHYSXOJD-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.86
Rot. Bonds5

About Ethyl 1-[3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]phenyl]pyrazole-3-carboxylate

Ethyl 1-[3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]phenyl]pyrazole-3-carboxylate (PubChem CID 55688624) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl 1-[3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound NameEthyl 1-[3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]phenyl]pyrazole-3-carboxylate
PubChem CID55688624
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Nameethyl 1-[3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)c3ccc4nc(C)c(C)nc4c3)c2)n1
InChIInChI=1S/C23H21N5O3/c1-4-31-23(30)20-10-11-28(27-20)18-7-5-6-17(13-18)26-22(29)16-8-9-19-21(12-16)25-15(3)14(2)24-19/h5-13H,4H2,1-3H3,(H,26,29)
InChIKeyXKEDTHHHYSXOJD-UHFFFAOYSA-N
XLogP3.86
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Ethyl 1-[3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of Ethyl 1-[3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]phenyl]pyrazole-3-carboxylate (CID 55688624) is ethyl 1-[3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for Ethyl 1-[3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for Ethyl 1-[3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2cccc(NC(=O)c3ccc4nc(C)c(C)nc4c3)c2)n1.
What is the InChIKey of Ethyl 1-[3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is XKEDTHHHYSXOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-4-31-23(30)20-10-11-28(27-20)18-7-5-6-17(13-18)26-22(29)16-8-9-19-21(12-16)25-15(3)14(2)24-19/h5-13H,4H2,1-3H3,(H,26,29).
What are the key properties of Ethyl 1-[3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
Ethyl 1-[3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 1-[3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 55688624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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