3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-[2-(trifluoromethoxy)ethoxy]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide

C25H22F3N5O5 — CID 174162829

About 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-[2-(trifluoromethoxy)ethoxy]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide

3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-[2-(trifluoromethoxy)ethoxy]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide (PubChem CID 174162829) has the molecular formula C25H22F3N5O5 and a molecular weight of 529.48 g/mol. Its IUPAC name is 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-[2-(trifluoromethoxy)ethoxy]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-[2-(trifluoromethoxy)ethoxy]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
• PubChem CID: 174162829
• Molecular Formula: C25H22F3N5O5
• Molecular Weight: 529.48 g/mol
• Exact Mass: 529.16
• IUPAC Name: 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-[2-(trifluoromethoxy)ethoxy]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
• SMILES: COc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(OCCOC(F)(F)F)cc2)C(C)C3)cc1C#N
• InChI: InChI=1S/C25H22F3N5O5/c1-15-14-32-22(20(13-30-32)31-23(34)16-3-8-21(36-2)17(11-16)12-29)24(35)33(15)18-4-6-19(7-5-18)37-9-10-38-25(26,27)28/h3-8,11,13,15H,9-10,14H2,1-2H3,(H,31,34)
• InChIKey: BJRALUUTJFULET-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 118.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.48
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-[2-(trifluoromethoxy)ethoxy]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?

The IUPAC name of 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-[2-(trifluoromethoxy)ethoxy]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide (CID 174162829) is 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-[2-(trifluoromethoxy)ethoxy]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide.

What is the SMILES notation for 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-[2-(trifluoromethoxy)ethoxy]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?

The canonical SMILES for 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-[2-(trifluoromethoxy)ethoxy]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide is COc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(OCCOC(F)(F)F)cc2)C(C)C3)cc1C#N.

What is the InChIKey of 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-[2-(trifluoromethoxy)ethoxy]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?

The InChIKey is BJRALUUTJFULET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O5/c1-15-14-32-22(20(13-30-32)31-23(34)16-3-8-21(36-2)17(11-16)12-29)24(35)33(15)18-4-6-19(7-5-18)37-9-10-38-25(26,27)28/h3-8,11,13,15H,9-10,14H2,1-2H3,(H,31,34).

What are the key properties of 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-[2-(trifluoromethoxy)ethoxy]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?

3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-[2-(trifluoromethoxy)ethoxy]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide has a molecular weight of 529.48 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-[2-(trifluoromethoxy)ethoxy]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide is sourced from PubChem (CID 174162829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).