5-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one

C21H22ClN3O3 — CID 75975803

About 5-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one

5-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 75975803) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
• PubChem CID: 75975803
• Molecular Formula: C21H22ClN3O3
• Molecular Weight: 399.88 g/mol
• Exact Mass: 399.13
• IUPAC Name: 5-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
• SMILES: COc1ccc(C2CC3C(=O)N(Cc4ccc(Cl)cc4)C=CN3N2)cc1OC
• InChI: InChI=1S/C21H22ClN3O3/c1-27-19-8-5-15(11-20(19)28-2)17-12-18-21(26)24(9-10-25(18)23-17)13-14-3-6-16(22)7-4-14/h3-11,17-18,23H,12-13H2,1-2H3
• InChIKey: VZZDPOXVCKBFPZ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.88
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?

The IUPAC name of 5-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (CID 75975803) is 5-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.

What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?

The canonical SMILES for 5-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is COc1ccc(C2CC3C(=O)N(Cc4ccc(Cl)cc4)C=CN3N2)cc1OC.

What is the InChIKey of 5-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?

The InChIKey is VZZDPOXVCKBFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-27-19-8-5-15(11-20(19)28-2)17-12-18-21(26)24(9-10-25(18)23-17)13-14-3-6-16(22)7-4-14/h3-11,17-18,23H,12-13H2,1-2H3.

What are the key properties of 5-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?

5-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 399.88 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 75975803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).