3-(2-bromoethyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

C12H20BrN3O2S — CID 80674526

IUPAC3-(2-bromoethyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCCC(CCBr)C1
InChIInChI=1S/C12H20BrN3O2S/c1-9-12(10(2)15-14-9)19(17,18)16-7-3-4-11(8-16)5-6-13/h11H,3-8H2,1-2H3,(H,14,15)
InChIKeyGXASTAKGYOGONZ-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.21
Rot. Bonds4

About 3-(2-bromoethyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

3-(2-bromoethyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (PubChem CID 80674526) has the molecular formula C12H20BrN3O2S and a molecular weight of 350.28 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
PubChem CID80674526
Molecular FormulaC12H20BrN3O2S
Molecular Weight350.28 g/mol
Exact Mass349.05
IUPAC Name3-(2-bromoethyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCCC(CCBr)C1
InChIInChI=1S/C12H20BrN3O2S/c1-9-12(10(2)15-14-9)19(17,18)16-7-3-4-11(8-16)5-6-13/h11H,3-8H2,1-2H3,(H,14,15)
InChIKeyGXASTAKGYOGONZ-UHFFFAOYSA-N
XLogP2.21
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanamine;hydrochloride
CID 119998465
1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119998450
2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]ethanol
CID 115901977
3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole
CID 4736860
1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]ethanone
CID 63845404
4-(3-benzylpyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrazole
CID 110874342
[4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methyl-1H-pyrazol-3-yl]methanol
CID 106589910
methyl (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 115536279
N-cyclopentyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 110335763
3-chloro-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine
CID 102962583
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidin-3-ol
CID 103914983
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 60959114

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The IUPAC name of 3-(2-bromoethyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (CID 80674526) is 3-(2-bromoethyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.
What is the SMILES notation for 3-(2-bromoethyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The canonical SMILES for 3-(2-bromoethyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(CCBr)C1.
What is the InChIKey of 3-(2-bromoethyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The InChIKey is GXASTAKGYOGONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2S/c1-9-12(10(2)15-14-9)19(17,18)16-7-3-4-11(8-16)5-6-13/h11H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-(2-bromoethyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
3-(2-bromoethyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine has a molecular weight of 350.28 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is sourced from PubChem (CID 80674526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).