3-(4-chlorophenoxy)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide

C25H22ClN5O2 — CID 108746786

About 3-(4-chlorophenoxy)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide

3-(4-chlorophenoxy)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide (PubChem CID 108746786) has the molecular formula C25H22ClN5O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenoxy)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide
• PubChem CID: 108746786
• Molecular Formula: C25H22ClN5O2
• Molecular Weight: 459.94 g/mol
• Exact Mass: 459.15
• IUPAC Name: 3-(4-chlorophenoxy)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide
• SMILES: Cc1cc(C)c2nc(-n3ncc(C#N)c3NC(=O)CCOc3ccc(Cl)cc3)cc(C)c2c1
• InChI: InChI=1S/C25H22ClN5O2/c1-15-10-17(3)24-21(11-15)16(2)12-22(29-24)31-25(18(13-27)14-28-31)30-23(32)8-9-33-20-6-4-19(26)5-7-20/h4-7,10-12,14H,8-9H2,1-3H3,(H,30,32)
• InChIKey: WGQIMLSUXYSECO-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.94
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide?

The IUPAC name of 3-(4-chlorophenoxy)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide (CID 108746786) is 3-(4-chlorophenoxy)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide.

What is the SMILES notation for 3-(4-chlorophenoxy)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide?

The canonical SMILES for 3-(4-chlorophenoxy)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide is Cc1cc(C)c2nc(-n3ncc(C#N)c3NC(=O)CCOc3ccc(Cl)cc3)cc(C)c2c1.

What is the InChIKey of 3-(4-chlorophenoxy)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide?

The InChIKey is WGQIMLSUXYSECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2/c1-15-10-17(3)24-21(11-15)16(2)12-22(29-24)31-25(18(13-27)14-28-31)30-23(32)8-9-33-20-6-4-19(26)5-7-20/h4-7,10-12,14H,8-9H2,1-3H3,(H,30,32).

What are the key properties of 3-(4-chlorophenoxy)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide?

3-(4-chlorophenoxy)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide has a molecular weight of 459.94 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenoxy)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide is sourced from PubChem (CID 108746786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).