3-bromo-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine

C9H13BrClN3O2S — CID 106316012

IUPAC3-bromo-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine
SMILESCn1ncc(Cl)c1S(=O)(=O)N1CCCC(Br)C1
InChIInChI=1S/C9H13BrClN3O2S/c1-13-9(8(11)5-12-13)17(15,16)14-4-2-3-7(10)6-14/h5,7H,2-4,6H2,1H3
InChIKeyYMOWZWPHSAIYBS-UHFFFAOYSA-N
MW342.65 g/mol
LogP1.62
Rot. Bonds2

About 3-bromo-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine

3-bromo-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine (PubChem CID 106316012) has the molecular formula C9H13BrClN3O2S and a molecular weight of 342.65 g/mol. Its IUPAC name is 3-bromo-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine.

Molecular Properties

Compound Name3-bromo-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine
PubChem CID106316012
Molecular FormulaC9H13BrClN3O2S
Molecular Weight342.65 g/mol
Exact Mass340.96
IUPAC Name3-bromo-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine
SMILESCn1ncc(Cl)c1S(=O)(=O)N1CCCC(Br)C1
InChIInChI=1S/C9H13BrClN3O2S/c1-13-9(8(11)5-12-13)17(15,16)14-4-2-3-7(10)6-14/h5,7H,2-4,6H2,1H3
InChIKeyYMOWZWPHSAIYBS-UHFFFAOYSA-N
XLogP1.62
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.65
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidin-3-yl]methanol
CID 114150451
3-(2-chloroethyl)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine
CID 106315908
1-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-4-methylpiperidin-3-ol
CID 114150476
ethyl (3R)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine-3-carboxylate
CID 106150775
1-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-4-methylpiperazine
CID 106150550
4-chloro-5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole
CID 114172618
1-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-4-cyclohexylpiperazine
CID 155950524
2-[1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpyrrolidin-3-yl]ethanol
CID 114150469
5-[2-(bromomethyl)pyrrolidin-1-yl]sulfonyl-4-chloro-1-methylpyrazole
CID 106315994
[1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpyrrolidin-2-yl]methanamine
CID 114172496
3-bromo-1-(4-methylphenyl)sulfonylpiperidine
CID 80676007
3-bromo-1-(1H-imidazol-5-ylsulfonyl)piperidine
CID 80676122

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine?
The IUPAC name of 3-bromo-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine (CID 106316012) is 3-bromo-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine.
What is the SMILES notation for 3-bromo-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine?
The canonical SMILES for 3-bromo-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine is Cn1ncc(Cl)c1S(=O)(=O)N1CCCC(Br)C1.
What is the InChIKey of 3-bromo-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine?
The InChIKey is YMOWZWPHSAIYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrClN3O2S/c1-13-9(8(11)5-12-13)17(15,16)14-4-2-3-7(10)6-14/h5,7H,2-4,6H2,1H3.
What are the key properties of 3-bromo-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine?
3-bromo-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine has a molecular weight of 342.65 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine is sourced from PubChem (CID 106316012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).