4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-bis(methylsulfonyl)pyridine

C23H28N4O4S2 — CID 129141016

IUPAC4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-bis(methylsulfonyl)pyridine
SMILESCS(=O)(=O)c1nccc(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)c1S(C)(=O)=O
InChIInChI=1S/C23H28N4O4S2/c1-32(28,29)22-19(8-11-24-23(22)33(2,30)31)16-27-12-9-18(10-13-27)21-20(15-25-26-21)14-17-6-4-3-5-7-17/h3-8,11,15,18H,9-10,12-14,16H2,1-2H3,(H,25,26)
InChIKeyODFPKWHEGYJKPK-UHFFFAOYSA-N
MW488.64 g/mol
LogP2.58
Rot. Bonds7

About 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-bis(methylsulfonyl)pyridine

4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-bis(methylsulfonyl)pyridine (PubChem CID 129141016) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-bis(methylsulfonyl)pyridine.

Molecular Properties

Compound Name4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-bis(methylsulfonyl)pyridine
PubChem CID129141016
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC Name4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-bis(methylsulfonyl)pyridine
SMILESCS(=O)(=O)c1nccc(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)c1S(C)(=O)=O
InChIInChI=1S/C23H28N4O4S2/c1-32(28,29)22-19(8-11-24-23(22)33(2,30)31)16-27-12-9-18(10-13-27)21-20(15-25-26-21)14-17-6-4-3-5-7-17/h3-8,11,15,18H,9-10,12-14,16H2,1-2H3,(H,25,26)
InChIKeyODFPKWHEGYJKPK-UHFFFAOYSA-N
XLogP2.58
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-bis(methylsulfonyl)pyridine?
The IUPAC name of 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-bis(methylsulfonyl)pyridine (CID 129141016) is 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-bis(methylsulfonyl)pyridine.
What is the SMILES notation for 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-bis(methylsulfonyl)pyridine?
The canonical SMILES for 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-bis(methylsulfonyl)pyridine is CS(=O)(=O)c1nccc(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)c1S(C)(=O)=O.
What is the InChIKey of 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-bis(methylsulfonyl)pyridine?
The InChIKey is ODFPKWHEGYJKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c1-32(28,29)22-19(8-11-24-23(22)33(2,30)31)16-27-12-9-18(10-13-27)21-20(15-25-26-21)14-17-6-4-3-5-7-17/h3-8,11,15,18H,9-10,12-14,16H2,1-2H3,(H,25,26).
What are the key properties of 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-bis(methylsulfonyl)pyridine?
4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-bis(methylsulfonyl)pyridine has a molecular weight of 488.64 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-bis(methylsulfonyl)pyridine is sourced from PubChem (CID 129141016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).