4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2-methylsulfonylpyridine

C22H26N4O2S — CID 123802708

IUPAC4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2-methylsulfonylpyridine
SMILESCS(=O)(=O)c1cc(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)ccn1
InChIInChI=1S/C22H26N4O2S/c1-29(27,28)21-14-18(7-10-23-21)16-26-11-8-19(9-12-26)22-20(15-24-25-22)13-17-5-3-2-4-6-17/h2-7,10,14-15,19H,8-9,11-13,16H2,1H3,(H,24,25)
InChIKeyLYQKAGFYYVAVSI-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.18
Rot. Bonds6

About 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2-methylsulfonylpyridine

4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2-methylsulfonylpyridine (PubChem CID 123802708) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2-methylsulfonylpyridine.

Molecular Properties

Compound Name4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2-methylsulfonylpyridine
PubChem CID123802708
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2-methylsulfonylpyridine
SMILESCS(=O)(=O)c1cc(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)ccn1
InChIInChI=1S/C22H26N4O2S/c1-29(27,28)21-14-18(7-10-23-21)16-26-11-8-19(9-12-26)22-20(15-24-25-22)13-17-5-3-2-4-6-17/h2-7,10,14-15,19H,8-9,11-13,16H2,1H3,(H,24,25)
InChIKeyLYQKAGFYYVAVSI-UHFFFAOYSA-N
XLogP3.18
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methylsulfonylpyridine?
The IUPAC name of 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2-methylsulfonylpyridine (CID 123802708) is 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2-methylsulfonylpyridine.
What is the SMILES notation for 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2-methylsulfonylpyridine?
The canonical SMILES for 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2-methylsulfonylpyridine is CS(=O)(=O)c1cc(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)ccn1.
What is the InChIKey of 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2-methylsulfonylpyridine?
The InChIKey is LYQKAGFYYVAVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-29(27,28)21-14-18(7-10-23-21)16-26-11-8-19(9-12-26)22-20(15-24-25-22)13-17-5-3-2-4-6-17/h2-7,10,14-15,19H,8-9,11-13,16H2,1H3,(H,24,25).
What are the key properties of 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2-methylsulfonylpyridine?
4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2-methylsulfonylpyridine has a molecular weight of 410.54 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylsulfonylpyridine is sourced from PubChem (CID 123802708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).