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

C28H20BrF2N5O2 — CID 174163045

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

N-(4-bromo-3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 174163045) has the molecular formula C28H20BrF2N5O2 and a molecular weight of 576.40 g/mol. Its IUPAC name is N-(4-bromo-3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
• PubChem CID: 174163045
• Molecular Formula: C28H20BrF2N5O2
• Molecular Weight: 576.40 g/mol
• Exact Mass: 575.08
• IUPAC Name: N-(4-bromo-3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
• SMILES: CC1Cn2ncc(C(=O)Nc3ccc(Br)c(C#N)c3)c2C(=O)N1c1ccc(C(F)(F)c2ccccc2)cc1
• InChI: InChI=1S/C28H20BrF2N5O2/c1-17-16-35-25(23(15-33-35)26(37)34-21-9-12-24(29)18(13-21)14-32)27(38)36(17)22-10-7-20(8-11-22)28(30,31)19-5-3-2-4-6-19/h2-13,15,17H,16H2,1H3,(H,34,37)
• InChIKey: FZWJYUZGWOYZRW-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.40
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(4-bromo-3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (CID 174163045) is N-(4-bromo-3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide.

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

The canonical SMILES for N-(4-bromo-3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is CC1Cn2ncc(C(=O)Nc3ccc(Br)c(C#N)c3)c2C(=O)N1c1ccc(C(F)(F)c2ccccc2)cc1.

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

The InChIKey is FZWJYUZGWOYZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrF2N5O2/c1-17-16-35-25(23(15-33-35)26(37)34-21-9-12-24(29)18(13-21)14-32)27(38)36(17)22-10-7-20(8-11-22)28(30,31)19-5-3-2-4-6-19/h2-13,15,17H,16H2,1H3,(H,34,37).

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

N-(4-bromo-3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 576.40 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 174163045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).