5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile

C23H16ClN7 — CID 108779236

About 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile

5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile (PubChem CID 108779236) has the molecular formula C23H16ClN7 and a molecular weight of 425.88 g/mol. Its IUPAC name is 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile
• PubChem CID: 108779236
• Molecular Formula: C23H16ClN7
• Molecular Weight: 425.88 g/mol
• Exact Mass: 425.12
• IUPAC Name: 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile
• SMILES: Cc1cc(-n2ncc(C#N)c2Nc2nc3ccccc3nc2Cl)nc2c(C)cccc12
• InChI: InChI=1S/C23H16ClN7/c1-13-6-5-7-16-14(2)10-19(29-20(13)16)31-23(15(11-25)12-26-31)30-22-21(24)27-17-8-3-4-9-18(17)28-22/h3-10,12H,1-2H3,(H,28,30)
• InChIKey: ZWLRSLKBCMKCIY-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 92.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.88
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile?

The IUPAC name of 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile (CID 108779236) is 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile.

What is the SMILES notation for 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile?

The canonical SMILES for 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile is Cc1cc(-n2ncc(C#N)c2Nc2nc3ccccc3nc2Cl)nc2c(C)cccc12.

What is the InChIKey of 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile?

The InChIKey is ZWLRSLKBCMKCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN7/c1-13-6-5-7-16-14(2)10-19(29-20(13)16)31-23(15(11-25)12-26-31)30-22-21(24)27-17-8-3-4-9-18(17)28-22/h3-10,12H,1-2H3,(H,28,30).

What are the key properties of 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile?

5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile has a molecular weight of 425.88 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 108779236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).