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

C25H22F3N5O3 — CID 174162902

About 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(3,3,3-trifluoropropyl)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-trifluoropropyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide (PubChem CID 174162902) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(3,3,3-trifluoropropyl)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-trifluoropropyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
• PubChem CID: 174162902
• Molecular Formula: C25H22F3N5O3
• Molecular Weight: 497.48 g/mol
• Exact Mass: 497.17
• IUPAC Name: 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(3,3,3-trifluoropropyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
• SMILES: COc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(CCC(F)(F)F)cc2)C(C)C3)cc1C#N
• InChI: InChI=1S/C25H22F3N5O3/c1-15-14-32-22(24(35)33(15)19-6-3-16(4-7-19)9-10-25(26,27)28)20(13-30-32)31-23(34)17-5-8-21(36-2)18(11-17)12-29/h3-8,11,13,15H,9-10,14H2,1-2H3,(H,31,34)
• InChIKey: XVFHFNYIPXUKAZ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 100.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.48
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(3,3,3-trifluoropropyl)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-trifluoropropyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide (CID 174162902) is 3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(3,3,3-trifluoropropyl)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-trifluoropropyl)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-trifluoropropyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide is COc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(CCC(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-trifluoropropyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?

The InChIKey is XVFHFNYIPXUKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c1-15-14-32-22(24(35)33(15)19-6-3-16(4-7-19)9-10-25(26,27)28)20(13-30-32)31-23(34)17-5-8-21(36-2)18(11-17)12-29/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-(3,3,3-trifluoropropyl)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-trifluoropropyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide has a molecular weight of 497.48 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-trifluoropropyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide is sourced from PubChem (CID 174162902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).