1-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-4-propan-2-ylpiperidine

C13H22ClN3O2S — CID 103504216

IUPAC1-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-4-propan-2-ylpiperidine
SMILESCC(C)C1CCN(S(=O)(=O)c2cnn(CCCl)c2)CC1
InChIInChI=1S/C13H22ClN3O2S/c1-11(2)12-3-6-17(7-4-12)20(18,19)13-9-15-16(10-13)8-5-14/h9-12H,3-8H2,1-2H3
InChIKeyHLOLYYHAOWCXFK-UHFFFAOYSA-N
MW319.86 g/mol
LogP2.18
Rot. Bonds5

About 1-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-4-propan-2-ylpiperidine

1-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-4-propan-2-ylpiperidine (PubChem CID 103504216) has the molecular formula C13H22ClN3O2S and a molecular weight of 319.86 g/mol. Its IUPAC name is 1-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name1-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-4-propan-2-ylpiperidine
PubChem CID103504216
Molecular FormulaC13H22ClN3O2S
Molecular Weight319.86 g/mol
Exact Mass319.11
IUPAC Name1-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-4-propan-2-ylpiperidine
SMILESCC(C)C1CCN(S(=O)(=O)c2cnn(CCCl)c2)CC1
InChIInChI=1S/C13H22ClN3O2S/c1-11(2)12-3-6-17(7-4-12)20(18,19)13-9-15-16(10-13)8-5-14/h9-12H,3-8H2,1-2H3
InChIKeyHLOLYYHAOWCXFK-UHFFFAOYSA-N
XLogP2.18
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-4-propan-2-ylpiperidine?
The IUPAC name of 1-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-4-propan-2-ylpiperidine (CID 103504216) is 1-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-4-propan-2-ylpiperidine.
What is the SMILES notation for 1-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-4-propan-2-ylpiperidine?
The canonical SMILES for 1-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-4-propan-2-ylpiperidine is CC(C)C1CCN(S(=O)(=O)c2cnn(CCCl)c2)CC1.
What is the InChIKey of 1-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-4-propan-2-ylpiperidine?
The InChIKey is HLOLYYHAOWCXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2S/c1-11(2)12-3-6-17(7-4-12)20(18,19)13-9-15-16(10-13)8-5-14/h9-12H,3-8H2,1-2H3.
What are the key properties of 1-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-4-propan-2-ylpiperidine?
1-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-4-propan-2-ylpiperidine has a molecular weight of 319.86 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-4-propan-2-ylpiperidine is sourced from PubChem (CID 103504216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).