[3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone

C23H32N4O3S — CID 110149534

About [3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone

[3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone (PubChem CID 110149534) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is [3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone
• PubChem CID: 110149534
• Molecular Formula: C23H32N4O3S
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.22
• IUPAC Name: [3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone
• SMILES: CS(=O)(=O)c1cn[nH]c1CC1CCCN(C(=O)c2ccccc2CN2CCCCC2)C1
• InChI: InChI=1S/C23H32N4O3S/c1-31(29,30)22-15-24-25-21(22)14-18-8-7-13-27(16-18)23(28)20-10-4-3-9-19(20)17-26-11-5-2-6-12-26/h3-4,9-10,15,18H,2,5-8,11-14,16-17H2,1H3,(H,24,25)
• InChIKey: PADRITBKCMTVBY-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 86.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone?

The IUPAC name of [3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone (CID 110149534) is [3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone.

What is the SMILES notation for [3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone?

The canonical SMILES for [3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone is CS(=O)(=O)c1cn[nH]c1CC1CCCN(C(=O)c2ccccc2CN2CCCCC2)C1.

What is the InChIKey of [3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone?

The InChIKey is PADRITBKCMTVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-31(29,30)22-15-24-25-21(22)14-18-8-7-13-27(16-18)23(28)20-10-4-3-9-19(20)17-26-11-5-2-6-12-26/h3-4,9-10,15,18H,2,5-8,11-14,16-17H2,1H3,(H,24,25).

What are the key properties of [3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone?

[3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone has a molecular weight of 444.60 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 110149534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).