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

C21H21ClN4O3 — CID 125126957

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

(7S)-2-(4-chlorophenyl)-7-[(3,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 125126957) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is (7S)-2-(4-chlorophenyl)-7-[(3,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

• Compound Name: (7S)-2-(4-chlorophenyl)-7-[(3,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
• PubChem CID: 125126957
• Molecular Formula: C21H21ClN4O3
• Molecular Weight: 412.88 g/mol
• Exact Mass: 412.13
• IUPAC Name: (7S)-2-(4-chlorophenyl)-7-[(3,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
• SMILES: COc1ccc(CN[C@@H]2CNC(=O)c3cc(-c4ccc(Cl)cc4)nn32)cc1OC
• InChI: InChI=1S/C21H21ClN4O3/c1-28-18-8-3-13(9-19(18)29-2)11-23-20-12-24-21(27)17-10-16(25-26(17)20)14-4-6-15(22)7-5-14/h3-10,20,23H,11-12H2,1-2H3,(H,24,27)/t20-/m0/s1
• InChIKey: JXWVZZPNSFEHCY-FQEVSTJZSA-N
• XLogP: 3.25
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.88
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (7S)-2-(4-chlorophenyl)-7-[(3,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 125126957) is (7S)-2-(4-chlorophenyl)-7-[(3,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

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

The canonical SMILES for (7S)-2-(4-chlorophenyl)-7-[(3,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is COc1ccc(CN[C@@H]2CNC(=O)c3cc(-c4ccc(Cl)cc4)nn32)cc1OC.

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

The InChIKey is JXWVZZPNSFEHCY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-28-18-8-3-13(9-19(18)29-2)11-23-20-12-24-21(27)17-10-16(25-26(17)20)14-4-6-15(22)7-5-14/h3-10,20,23H,11-12H2,1-2H3,(H,24,27)/t20-/m0/s1.

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

(7S)-2-(4-chlorophenyl)-7-[(3,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 412.88 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-(4-chlorophenyl)-7-[(3,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 125126957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).