1-[(3-methylphenyl)methylsulfonyl]-4-(pyrazol-1-ylmethyl)piperidine

C17H23N3O2S — CID 71781211

IUPAC1-[(3-methylphenyl)methylsulfonyl]-4-(pyrazol-1-ylmethyl)piperidine
SMILESCc1cccc(CS(=O)(=O)N2CCC(Cn3cccn3)CC2)c1
InChIInChI=1S/C17H23N3O2S/c1-15-4-2-5-17(12-15)14-23(21,22)20-10-6-16(7-11-20)13-19-9-3-8-18-19/h2-5,8-9,12,16H,6-7,10-11,13-14H2,1H3
InChIKeyUTVZAABQUSCQKJ-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.43
Rot. Bonds5

About 1-[(3-methylphenyl)methylsulfonyl]-4-(pyrazol-1-ylmethyl)piperidine

1-[(3-methylphenyl)methylsulfonyl]-4-(pyrazol-1-ylmethyl)piperidine (PubChem CID 71781211) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methylsulfonyl]-4-(pyrazol-1-ylmethyl)piperidine.

Molecular Properties

Compound Name1-[(3-methylphenyl)methylsulfonyl]-4-(pyrazol-1-ylmethyl)piperidine
PubChem CID71781211
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name1-[(3-methylphenyl)methylsulfonyl]-4-(pyrazol-1-ylmethyl)piperidine
SMILESCc1cccc(CS(=O)(=O)N2CCC(Cn3cccn3)CC2)c1
InChIInChI=1S/C17H23N3O2S/c1-15-4-2-5-17(12-15)14-23(21,22)20-10-6-16(7-11-20)13-19-9-3-8-18-19/h2-5,8-9,12,16H,6-7,10-11,13-14H2,1H3
InChIKeyUTVZAABQUSCQKJ-UHFFFAOYSA-N
XLogP2.43
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methylsulfonyl]-4-(pyrazol-1-ylmethyl)piperidine?
The IUPAC name of 1-[(3-methylphenyl)methylsulfonyl]-4-(pyrazol-1-ylmethyl)piperidine (CID 71781211) is 1-[(3-methylphenyl)methylsulfonyl]-4-(pyrazol-1-ylmethyl)piperidine.
What is the SMILES notation for 1-[(3-methylphenyl)methylsulfonyl]-4-(pyrazol-1-ylmethyl)piperidine?
The canonical SMILES for 1-[(3-methylphenyl)methylsulfonyl]-4-(pyrazol-1-ylmethyl)piperidine is Cc1cccc(CS(=O)(=O)N2CCC(Cn3cccn3)CC2)c1.
What is the InChIKey of 1-[(3-methylphenyl)methylsulfonyl]-4-(pyrazol-1-ylmethyl)piperidine?
The InChIKey is UTVZAABQUSCQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-15-4-2-5-17(12-15)14-23(21,22)20-10-6-16(7-11-20)13-19-9-3-8-18-19/h2-5,8-9,12,16H,6-7,10-11,13-14H2,1H3.
What are the key properties of 1-[(3-methylphenyl)methylsulfonyl]-4-(pyrazol-1-ylmethyl)piperidine?
1-[(3-methylphenyl)methylsulfonyl]-4-(pyrazol-1-ylmethyl)piperidine has a molecular weight of 333.46 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methylsulfonyl]-4-(pyrazol-1-ylmethyl)piperidine is sourced from PubChem (CID 71781211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).