5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

C20H18ClN3O2 — CID 16668262

About 5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 16668262) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
• PubChem CID: 16668262
• Molecular Formula: C20H18ClN3O2
• Molecular Weight: 367.84 g/mol
• Exact Mass: 367.11
• IUPAC Name: 5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
• SMILES: Clc1cccc(-c2n[nH]c3c2CN(Cc2ccc4c(c2)OCO4)CC3)c1
• InChI: InChI=1S/C20H18ClN3O2/c21-15-3-1-2-14(9-15)20-16-11-24(7-6-17(16)22-23-20)10-13-4-5-18-19(8-13)26-12-25-18/h1-5,8-9H,6-7,10-12H2,(H,22,23)
• InChIKey: OCUCOOVOPDIFTN-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 50.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.84
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?

The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (CID 16668262) is 5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.

What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?

The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is Clc1cccc(-c2n[nH]c3c2CN(Cc2ccc4c(c2)OCO4)CC3)c1.

What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?

The InChIKey is OCUCOOVOPDIFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c21-15-3-1-2-14(9-15)20-16-11-24(7-6-17(16)22-23-20)10-13-4-5-18-19(8-13)26-12-25-18/h1-5,8-9H,6-7,10-12H2,(H,22,23).

What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?

5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 367.84 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 16668262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).