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

C26H24F3N5O4 — CID 174163057

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

3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(3,3,3-trifluoropropoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide (PubChem CID 174163057) has the molecular formula C26H24F3N5O4 and a molecular weight of 527.50 g/mol. Its IUPAC name is 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(3,3,3-trifluoropropoxymethyl)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-(3,3,3-trifluoropropoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
• PubChem CID: 174163057
• Molecular Formula: C26H24F3N5O4
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.18
• IUPAC Name: 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(3,3,3-trifluoropropoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
• SMILES: COc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(COCCC(F)(F)F)cc2)C(C)C3)cc1C#N
• InChI: InChI=1S/C26H24F3N5O4/c1-16-14-33-23(21(13-31-33)32-24(35)18-5-8-22(37-2)19(11-18)12-30)25(36)34(16)20-6-3-17(4-7-20)15-38-10-9-26(27,28)29/h3-8,11,13,16H,9-10,14-15H2,1-2H3,(H,32,35)
• InChIKey: ISNDERMMZPCSHR-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 109.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3,3,3-trifluoropropoxymethyl)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-(3,3,3-trifluoropropoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide (CID 174163057) is 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(3,3,3-trifluoropropoxymethyl)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-(3,3,3-trifluoropropoxymethyl)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-(3,3,3-trifluoropropoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide is COc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(COCCC(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-(3,3,3-trifluoropropoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?

The InChIKey is ISNDERMMZPCSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O4/c1-16-14-33-23(21(13-31-33)32-24(35)18-5-8-22(37-2)19(11-18)12-30)25(36)34(16)20-6-3-17(4-7-20)15-38-10-9-26(27,28)29/h3-8,11,13,16H,9-10,14-15H2,1-2H3,(H,32,35).

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

3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(3,3,3-trifluoropropoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide has a molecular weight of 527.50 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(3,3,3-trifluoropropoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide is sourced from PubChem (CID 174163057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).