(7S)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(3-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C22H24N4O4 — CID 125128249

About (7S)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(3-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

(7S)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(3-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 125128249) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is (7S)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(3-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

• Compound Name: (7S)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(3-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
• PubChem CID: 125128249
• Molecular Formula: C22H24N4O4
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.18
• IUPAC Name: (7S)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(3-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
• SMILES: COc1cccc(-c2cc3n(n2)[C@H](NCc2ccc(OC)c(OC)c2)CNC3=O)c1
• InChI: InChI=1S/C22H24N4O4/c1-28-16-6-4-5-15(10-16)17-11-18-22(27)24-13-21(26(18)25-17)23-12-14-7-8-19(29-2)20(9-14)30-3/h4-11,21,23H,12-13H2,1-3H3,(H,24,27)/t21-/m0/s1
• InChIKey: SXKYZMVYGYOFAR-NRFANRHFSA-N
• XLogP: 2.61
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(3-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?

The IUPAC name of (7S)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(3-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 125128249) is (7S)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(3-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

What is the SMILES notation for (7S)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(3-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?

The canonical SMILES for (7S)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(3-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is COc1cccc(-c2cc3n(n2)[C@H](NCc2ccc(OC)c(OC)c2)CNC3=O)c1.

What is the InChIKey of (7S)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(3-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?

The InChIKey is SXKYZMVYGYOFAR-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-28-16-6-4-5-15(10-16)17-11-18-22(27)24-13-21(26(18)25-17)23-12-14-7-8-19(29-2)20(9-14)30-3/h4-11,21,23H,12-13H2,1-3H3,(H,24,27)/t21-/m0/s1.

What are the key properties of (7S)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(3-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?

(7S)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(3-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 408.46 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(3-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 125128249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).