ethyl 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate

C26H23ClN6O2 — CID 108779092

About ethyl 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate

ethyl 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate (PubChem CID 108779092) has the molecular formula C26H23ClN6O2 and a molecular weight of 486.96 g/mol. Its IUPAC name is ethyl 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
• PubChem CID: 108779092
• Molecular Formula: C26H23ClN6O2
• Molecular Weight: 486.96 g/mol
• Exact Mass: 486.16
• IUPAC Name: ethyl 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cc(C)c3cc(C)cc(C)c3n2)c1Nc1nc2ccccc2nc1Cl
• InChI: InChI=1S/C26H23ClN6O2/c1-5-35-26(34)18-13-28-33(21-12-15(3)17-11-14(2)10-16(4)22(17)31-21)25(18)32-24-23(27)29-19-8-6-7-9-20(19)30-24/h6-13H,5H2,1-4H3,(H,30,32)
• InChIKey: KOOJEQASEQZWFB-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.96
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?

The IUPAC name of ethyl 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate (CID 108779092) is ethyl 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?

The canonical SMILES for ethyl 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C)c3cc(C)cc(C)c3n2)c1Nc1nc2ccccc2nc1Cl.

What is the InChIKey of ethyl 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?

The InChIKey is KOOJEQASEQZWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O2/c1-5-35-26(34)18-13-28-33(21-12-15(3)17-11-14(2)10-16(4)22(17)31-21)25(18)32-24-23(27)29-19-8-6-7-9-20(19)30-24/h6-13H,5H2,1-4H3,(H,30,32).

What are the key properties of ethyl 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?

ethyl 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate has a molecular weight of 486.96 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 108779092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).