6-[(4-chlorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one

C21H22ClN3O2 — CID 67374450

About 6-[(4-chlorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one

6-[(4-chlorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (PubChem CID 67374450) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 6-[(4-chlorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
• PubChem CID: 67374450
• Molecular Formula: C21H22ClN3O2
• Molecular Weight: 383.88 g/mol
• Exact Mass: 383.14
• IUPAC Name: 6-[(4-chlorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
• SMILES: COc1cccc(Cn2[nH]c3c(c2=O)CCN(Cc2ccc(Cl)cc2)C3)c1
• InChI: InChI=1S/C21H22ClN3O2/c1-27-18-4-2-3-16(11-18)13-25-21(26)19-9-10-24(14-20(19)23-25)12-15-5-7-17(22)8-6-15/h2-8,11,23H,9-10,12-14H2,1H3
• InChIKey: ZIBJBUHUDUVDHW-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 50.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.88
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?

The IUPAC name of 6-[(4-chlorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (CID 67374450) is 6-[(4-chlorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.

What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?

The canonical SMILES for 6-[(4-chlorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is COc1cccc(Cn2[nH]c3c(c2=O)CCN(Cc2ccc(Cl)cc2)C3)c1.

What is the InChIKey of 6-[(4-chlorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?

The InChIKey is ZIBJBUHUDUVDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-27-18-4-2-3-16(11-18)13-25-21(26)19-9-10-24(14-20(19)23-25)12-15-5-7-17(22)8-6-15/h2-8,11,23H,9-10,12-14H2,1H3.

What are the key properties of 6-[(4-chlorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?

6-[(4-chlorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one has a molecular weight of 383.88 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-chlorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 67374450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).