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

C23H19F3N6O2 — CID 174207848

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

3-cyano-N-[6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethylamino)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide (PubChem CID 174207848) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is 3-cyano-N-[6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethylamino)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-cyano-N-[6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethylamino)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
• PubChem CID: 174207848
• Molecular Formula: C23H19F3N6O2
• Molecular Weight: 468.44 g/mol
• Exact Mass: 468.15
• IUPAC Name: 3-cyano-N-[6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethylamino)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
• SMILES: CC1Cn2ncc(NC(=O)c3cccc(C#N)c3)c2C(=O)N1c1ccc(NCC(F)(F)F)cc1
• InChI: InChI=1S/C23H19F3N6O2/c1-14-12-31-20(19(11-29-31)30-21(33)16-4-2-3-15(9-16)10-27)22(34)32(14)18-7-5-17(6-8-18)28-13-23(24,25)26/h2-9,11,14,28H,12-13H2,1H3,(H,30,33)
• InChIKey: ACNMFEQECHRJFW-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 103.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.44
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-cyano-N-[6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethylamino)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide (CID 174207848) is 3-cyano-N-[6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethylamino)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide.

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

The canonical SMILES for 3-cyano-N-[6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethylamino)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide is CC1Cn2ncc(NC(=O)c3cccc(C#N)c3)c2C(=O)N1c1ccc(NCC(F)(F)F)cc1.

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

The InChIKey is ACNMFEQECHRJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c1-14-12-31-20(19(11-29-31)30-21(33)16-4-2-3-15(9-16)10-27)22(34)32(14)18-7-5-17(6-8-18)28-13-23(24,25)26/h2-9,11,14,28H,12-13H2,1H3,(H,30,33).

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

3-cyano-N-[6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethylamino)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide has a molecular weight of 468.44 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethylamino)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide is sourced from PubChem (CID 174207848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).