N-(3-cyano-4-methylphenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

C28H21F2N5O2 — CID 170713192

About N-(3-cyano-4-methylphenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

N-(3-cyano-4-methylphenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 170713192) has the molecular formula C28H21F2N5O2 and a molecular weight of 497.51 g/mol. Its IUPAC name is N-(3-cyano-4-methylphenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-4-methylphenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
• PubChem CID: 170713192
• Molecular Formula: C28H21F2N5O2
• Molecular Weight: 497.51 g/mol
• Exact Mass: 497.17
• IUPAC Name: N-(3-cyano-4-methylphenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cnn3c2C(=O)N(c2ccc(C(F)(F)c4ccccc4)cc2)CC3)cc1C#N
• InChI: InChI=1S/C28H21F2N5O2/c1-18-7-10-22(15-19(18)16-31)33-26(36)24-17-32-35-14-13-34(27(37)25(24)35)23-11-8-21(9-12-23)28(29,30)20-5-3-2-4-6-20/h2-12,15,17H,13-14H2,1H3,(H,33,36)
• InChIKey: ZIOSBTFSAYKVEW-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.51
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-methylphenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

The IUPAC name of N-(3-cyano-4-methylphenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (CID 170713192) is N-(3-cyano-4-methylphenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide.

What is the SMILES notation for N-(3-cyano-4-methylphenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

The canonical SMILES for N-(3-cyano-4-methylphenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is Cc1ccc(NC(=O)c2cnn3c2C(=O)N(c2ccc(C(F)(F)c4ccccc4)cc2)CC3)cc1C#N.

What is the InChIKey of N-(3-cyano-4-methylphenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

The InChIKey is ZIOSBTFSAYKVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N5O2/c1-18-7-10-22(15-19(18)16-31)33-26(36)24-17-32-35-14-13-34(27(37)25(24)35)23-11-8-21(9-12-23)28(29,30)20-5-3-2-4-6-20/h2-12,15,17H,13-14H2,1H3,(H,33,36).

What are the key properties of N-(3-cyano-4-methylphenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

N-(3-cyano-4-methylphenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 497.51 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4-methylphenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 170713192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).