1-(4-ethylsulfonylphenyl)-4-(1-methylpyrazol-4-yl)piperidine

C17H23N3O2S — CID 91651135

IUPAC1-(4-ethylsulfonylphenyl)-4-(1-methylpyrazol-4-yl)piperidine
SMILESCCS(=O)(=O)c1ccc(N2CCC(c3cnn(C)c3)CC2)cc1
InChIInChI=1S/C17H23N3O2S/c1-3-23(21,22)17-6-4-16(5-7-17)20-10-8-14(9-11-20)15-12-18-19(2)13-15/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyKTHKTJFJSIXJEC-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.60
Rot. Bonds4

About 1-(4-ethylsulfonylphenyl)-4-(1-methylpyrazol-4-yl)piperidine

1-(4-ethylsulfonylphenyl)-4-(1-methylpyrazol-4-yl)piperidine (PubChem CID 91651135) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-(4-ethylsulfonylphenyl)-4-(1-methylpyrazol-4-yl)piperidine.

Molecular Properties

Compound Name1-(4-ethylsulfonylphenyl)-4-(1-methylpyrazol-4-yl)piperidine
PubChem CID91651135
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name1-(4-ethylsulfonylphenyl)-4-(1-methylpyrazol-4-yl)piperidine
SMILESCCS(=O)(=O)c1ccc(N2CCC(c3cnn(C)c3)CC2)cc1
InChIInChI=1S/C17H23N3O2S/c1-3-23(21,22)17-6-4-16(5-7-17)20-10-8-14(9-11-20)15-12-18-19(2)13-15/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyKTHKTJFJSIXJEC-UHFFFAOYSA-N
XLogP2.60
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonylphenyl)-4-(1-methylpyrazol-4-yl)piperidine?
The IUPAC name of 1-(4-ethylsulfonylphenyl)-4-(1-methylpyrazol-4-yl)piperidine (CID 91651135) is 1-(4-ethylsulfonylphenyl)-4-(1-methylpyrazol-4-yl)piperidine.
What is the SMILES notation for 1-(4-ethylsulfonylphenyl)-4-(1-methylpyrazol-4-yl)piperidine?
The canonical SMILES for 1-(4-ethylsulfonylphenyl)-4-(1-methylpyrazol-4-yl)piperidine is CCS(=O)(=O)c1ccc(N2CCC(c3cnn(C)c3)CC2)cc1.
What is the InChIKey of 1-(4-ethylsulfonylphenyl)-4-(1-methylpyrazol-4-yl)piperidine?
The InChIKey is KTHKTJFJSIXJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-3-23(21,22)17-6-4-16(5-7-17)20-10-8-14(9-11-20)15-12-18-19(2)13-15/h4-7,12-14H,3,8-11H2,1-2H3.
What are the key properties of 1-(4-ethylsulfonylphenyl)-4-(1-methylpyrazol-4-yl)piperidine?
1-(4-ethylsulfonylphenyl)-4-(1-methylpyrazol-4-yl)piperidine has a molecular weight of 333.46 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfonylphenyl)-4-(1-methylpyrazol-4-yl)piperidine is sourced from PubChem (CID 91651135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).