3-(bromomethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine

C9H14BrN3O2S — CID 102693991

IUPAC3-(bromomethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine
SMILESO=S(=O)(c1ccn[nH]1)N1CCCC(CBr)C1
InChIInChI=1S/C9H14BrN3O2S/c10-6-8-2-1-5-13(7-8)16(14,15)9-3-4-11-12-9/h3-4,8H,1-2,5-7H2,(H,11,12)
InChIKeySYHFYPCZJXTZGZ-UHFFFAOYSA-N
MW308.20 g/mol
LogP1.21
Rot. Bonds3

About 3-(bromomethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine

3-(bromomethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine (PubChem CID 102693991) has the molecular formula C9H14BrN3O2S and a molecular weight of 308.20 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine
PubChem CID102693991
Molecular FormulaC9H14BrN3O2S
Molecular Weight308.20 g/mol
Exact Mass307.00
IUPAC Name3-(bromomethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine
SMILESO=S(=O)(c1ccn[nH]1)N1CCCC(CBr)C1
InChIInChI=1S/C9H14BrN3O2S/c10-6-8-2-1-5-13(7-8)16(14,15)9-3-4-11-12-9/h3-4,8H,1-2,5-7H2,(H,11,12)
InChIKeySYHFYPCZJXTZGZ-UHFFFAOYSA-N
XLogP1.21
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 51.21
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

3-(2-chloroethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine
CID 102693933
5-(3-ethylpyrrolidin-1-yl)sulfonyl-1H-pyrazole
CID 102693338
3-(bromomethyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine
CID 80675450
(3S)-1-(1H-pyrazol-5-ylsulfonyl)pyrrolidin-3-amine
CID 102693661
2-(bromomethyl)-4-(1H-pyrazol-5-ylsulfonyl)morpholine
CID 102694002
ethyl (3S)-1-(1H-pyrazol-5-ylsulfonyl)piperidine-3-carboxylate
CID 102693712
3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 80676262
N-ethyl-N-[[1-(1H-pyrazol-5-ylsulfonyl)piperidin-4-yl]methyl]ethanamine
CID 102692300
4-methylsulfanyl-1-(1H-pyrazol-5-ylsulfonyl)azepane
CID 114238088
4-piperidin-1-yl-1-(1H-pyrazol-5-ylsulfonyl)piperidine
CID 102692305
3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 80675902
3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine
CID 80673180

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine?
The IUPAC name of 3-(bromomethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine (CID 102693991) is 3-(bromomethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine.
What is the SMILES notation for 3-(bromomethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine?
The canonical SMILES for 3-(bromomethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine is O=S(=O)(c1ccn[nH]1)N1CCCC(CBr)C1.
What is the InChIKey of 3-(bromomethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine?
The InChIKey is SYHFYPCZJXTZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2S/c10-6-8-2-1-5-13(7-8)16(14,15)9-3-4-11-12-9/h3-4,8H,1-2,5-7H2,(H,11,12).
What are the key properties of 3-(bromomethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine?
3-(bromomethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine has a molecular weight of 308.20 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine is sourced from PubChem (CID 102693991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).