(3R)-1-[(1-methylpyrrol-2-yl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine

C16H24N4O2S — CID 125022959

About (3R)-1-[(1-methylpyrrol-2-yl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine

(3R)-1-[(1-methylpyrrol-2-yl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine (PubChem CID 125022959) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is (3R)-1-[(1-methylpyrrol-2-yl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine.

Molecular Properties

• Compound Name: (3R)-1-[(1-methylpyrrol-2-yl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine
• PubChem CID: 125022959
• Molecular Formula: C16H24N4O2S
• Molecular Weight: 336.46 g/mol
• Exact Mass: 336.16
• IUPAC Name: (3R)-1-[(1-methylpyrrol-2-yl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine
• SMILES: Cn1cccc1CN1CCC[C@H](Cc2[nH]ncc2S(C)(=O)=O)C1
• InChI: InChI=1S/C16H24N4O2S/c1-19-7-4-6-14(19)12-20-8-3-5-13(11-20)9-15-16(10-17-18-15)23(2,21)22/h4,6-7,10,13H,3,5,8-9,11-12H2,1-2H3,(H,17,18)/t13-/m1/s1
• InChIKey: YUHPJTJKQUUOFP-CYBMUJFWSA-N
• XLogP: 1.61
• TPSA: 70.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.46
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1-methylpyrrol-2-yl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine?

The IUPAC name of (3R)-1-[(1-methylpyrrol-2-yl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine (CID 125022959) is (3R)-1-[(1-methylpyrrol-2-yl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine.

What is the SMILES notation for (3R)-1-[(1-methylpyrrol-2-yl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine?

The canonical SMILES for (3R)-1-[(1-methylpyrrol-2-yl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine is Cn1cccc1CN1CCC[C@H](Cc2[nH]ncc2S(C)(=O)=O)C1.

What is the InChIKey of (3R)-1-[(1-methylpyrrol-2-yl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine?

The InChIKey is YUHPJTJKQUUOFP-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-19-7-4-6-14(19)12-20-8-3-5-13(11-20)9-15-16(10-17-18-15)23(2,21)22/h4,6-7,10,13H,3,5,8-9,11-12H2,1-2H3,(H,17,18)/t13-/m1/s1.

What are the key properties of (3R)-1-[(1-methylpyrrol-2-yl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine?

(3R)-1-[(1-methylpyrrol-2-yl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine has a molecular weight of 336.46 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(1-methylpyrrol-2-yl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine is sourced from PubChem (CID 125022959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).