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

C20H18ClN3O3 — CID 53373505

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

2-(1,3-benzodioxol-5-yl)-6-[(3-chlorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (PubChem CID 53373505) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-[(3-chlorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-6-[(3-chlorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
• PubChem CID: 53373505
• Molecular Formula: C20H18ClN3O3
• Molecular Weight: 383.84 g/mol
• Exact Mass: 383.10
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-6-[(3-chlorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
• SMILES: O=c1c2c([nH]n1-c1ccc3c(c1)OCO3)CN(Cc1cccc(Cl)c1)CC2
• InChI: InChI=1S/C20H18ClN3O3/c21-14-3-1-2-13(8-14)10-23-7-6-16-17(11-23)22-24(20(16)25)15-4-5-18-19(9-15)27-12-26-18/h1-5,8-9,22H,6-7,10-12H2
• InChIKey: SASSMIWJRUDEKS-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 59.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.84
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-[(3-chlorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (CID 53373505) is 2-(1,3-benzodioxol-5-yl)-6-[(3-chlorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.

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

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-[(3-chlorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is O=c1c2c([nH]n1-c1ccc3c(c1)OCO3)CN(Cc1cccc(Cl)c1)CC2.

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

The InChIKey is SASSMIWJRUDEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c21-14-3-1-2-13(8-14)10-23-7-6-16-17(11-23)22-24(20(16)25)15-4-5-18-19(9-15)27-12-26-18/h1-5,8-9,22H,6-7,10-12H2.

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

2-(1,3-benzodioxol-5-yl)-6-[(3-chlorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one has a molecular weight of 383.84 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-6-[(3-chlorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 53373505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).