2-[3-[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol

C18H22ClN3O3 — CID 126435985

About 2-[3-[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol

2-[3-[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol (PubChem CID 126435985) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-[3-[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[3-[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol
• PubChem CID: 126435985
• Molecular Formula: C18H22ClN3O3
• Molecular Weight: 363.85 g/mol
• Exact Mass: 363.13
• IUPAC Name: 2-[3-[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol
• SMILES: OCCn1ccc([C@@H]2CCCN(Cc3cc4c(cc3Cl)OCO4)C2)n1
• InChI: InChI=1S/C18H22ClN3O3/c19-15-9-18-17(24-12-25-18)8-14(15)11-21-4-1-2-13(10-21)16-3-5-22(20-16)6-7-23/h3,5,8-9,13,23H,1-2,4,6-7,10-12H2/t13-/m1/s1
• InChIKey: YDICUMSZZMHKED-CYBMUJFWSA-N
• XLogP: 2.64
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.85
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol?

The IUPAC name of 2-[3-[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol (CID 126435985) is 2-[3-[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol.

What is the SMILES notation for 2-[3-[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol?

The canonical SMILES for 2-[3-[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol is OCCn1ccc([C@@H]2CCCN(Cc3cc4c(cc3Cl)OCO4)C2)n1.

What is the InChIKey of 2-[3-[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol?

The InChIKey is YDICUMSZZMHKED-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c19-15-9-18-17(24-12-25-18)8-14(15)11-21-4-1-2-13(10-21)16-3-5-22(20-16)6-7-23/h3,5,8-9,13,23H,1-2,4,6-7,10-12H2/t13-/m1/s1.

What are the key properties of 2-[3-[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol?

2-[3-[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol has a molecular weight of 363.85 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 126435985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).