N-(3-cyanophenyl)-5-[4-[[3-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

C30H28N6O2 — CID 170713181

About N-(3-cyanophenyl)-5-[4-[[3-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

N-(3-cyanophenyl)-5-[4-[[3-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 170713181) has the molecular formula C30H28N6O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-(3-cyanophenyl)-5-[4-[[3-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyanophenyl)-5-[4-[[3-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
• PubChem CID: 170713181
• Molecular Formula: C30H28N6O2
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.23
• IUPAC Name: N-(3-cyanophenyl)-5-[4-[[3-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
• SMILES: CNCCc1cccc(Cc2ccc(N3CCn4ncc(C(=O)Nc5cccc(C#N)c5)c4C3=O)cc2)c1
• InChI: InChI=1S/C30H28N6O2/c1-32-13-12-21-4-2-5-23(16-21)17-22-8-10-26(11-9-22)35-14-15-36-28(30(35)38)27(20-33-36)29(37)34-25-7-3-6-24(18-25)19-31/h2-11,16,18,20,32H,12-15,17H2,1H3,(H,34,37)
• InChIKey: FCBCGWYGLIVBBA-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 103.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-5-[4-[[3-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

The IUPAC name of N-(3-cyanophenyl)-5-[4-[[3-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (CID 170713181) is N-(3-cyanophenyl)-5-[4-[[3-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide.

What is the SMILES notation for N-(3-cyanophenyl)-5-[4-[[3-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

The canonical SMILES for N-(3-cyanophenyl)-5-[4-[[3-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is CNCCc1cccc(Cc2ccc(N3CCn4ncc(C(=O)Nc5cccc(C#N)c5)c4C3=O)cc2)c1.

What is the InChIKey of N-(3-cyanophenyl)-5-[4-[[3-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

The InChIKey is FCBCGWYGLIVBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2/c1-32-13-12-21-4-2-5-23(16-21)17-22-8-10-26(11-9-22)35-14-15-36-28(30(35)38)27(20-33-36)29(37)34-25-7-3-6-24(18-25)19-31/h2-11,16,18,20,32H,12-15,17H2,1H3,(H,34,37).

What are the key properties of N-(3-cyanophenyl)-5-[4-[[3-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

N-(3-cyanophenyl)-5-[4-[[3-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyanophenyl)-5-[4-[[3-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 170713181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).