5-[2-(bromomethyl)pyrrolidin-1-yl]sulfonyl-4-chloro-1-methylpyrazole

C9H13BrClN3O2S — CID 106315994

IUPAC5-[2-(bromomethyl)pyrrolidin-1-yl]sulfonyl-4-chloro-1-methylpyrazole
SMILESCn1ncc(Cl)c1S(=O)(=O)N1CCCC1CBr
InChIInChI=1S/C9H13BrClN3O2S/c1-13-9(8(11)6-12-13)17(15,16)14-4-2-3-7(14)5-10/h6-7H,2-5H2,1H3
InChIKeyOHIKUKWCZUHSNB-UHFFFAOYSA-N
MW342.65 g/mol
LogP1.62
Rot. Bonds3

About 5-[2-(bromomethyl)pyrrolidin-1-yl]sulfonyl-4-chloro-1-methylpyrazole

5-[2-(bromomethyl)pyrrolidin-1-yl]sulfonyl-4-chloro-1-methylpyrazole (PubChem CID 106315994) has the molecular formula C9H13BrClN3O2S and a molecular weight of 342.65 g/mol. Its IUPAC name is 5-[2-(bromomethyl)pyrrolidin-1-yl]sulfonyl-4-chloro-1-methylpyrazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)pyrrolidin-1-yl]sulfonyl-4-chloro-1-methylpyrazole
PubChem CID106315994
Molecular FormulaC9H13BrClN3O2S
Molecular Weight342.65 g/mol
Exact Mass340.96
IUPAC Name5-[2-(bromomethyl)pyrrolidin-1-yl]sulfonyl-4-chloro-1-methylpyrazole
SMILESCn1ncc(Cl)c1S(=O)(=O)N1CCCC1CBr
InChIInChI=1S/C9H13BrClN3O2S/c1-13-9(8(11)6-12-13)17(15,16)14-4-2-3-7(14)5-10/h6-7H,2-5H2,1H3
InChIKeyOHIKUKWCZUHSNB-UHFFFAOYSA-N
XLogP1.62
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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)sulfonylpyrrolidin-2-yl]methanamine
CID 114172496
3-bromo-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine
CID 106316012
2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 106468408
[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-methylpiperazine
CID 106150550
1-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-4-cyclohexylpiperazine
CID 155950524
4-chloro-5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole
CID 114172618
1-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-4-pyrrolidin-2-ylpiperidine
CID 106315252
2-[1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpyrrolidin-3-yl]ethanol
CID 114150469
2-[4-(4-chloro-1-methylpyrazol-5-yl)sulfonylmorpholin-3-yl]cyclopentan-1-ol
CID 128975338
ethyl (3R)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine-3-carboxylate
CID 106150775

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)pyrrolidin-1-yl]sulfonyl-4-chloro-1-methylpyrazole?
The IUPAC name of 5-[2-(bromomethyl)pyrrolidin-1-yl]sulfonyl-4-chloro-1-methylpyrazole (CID 106315994) is 5-[2-(bromomethyl)pyrrolidin-1-yl]sulfonyl-4-chloro-1-methylpyrazole.
What is the SMILES notation for 5-[2-(bromomethyl)pyrrolidin-1-yl]sulfonyl-4-chloro-1-methylpyrazole?
The canonical SMILES for 5-[2-(bromomethyl)pyrrolidin-1-yl]sulfonyl-4-chloro-1-methylpyrazole is Cn1ncc(Cl)c1S(=O)(=O)N1CCCC1CBr.
What is the InChIKey of 5-[2-(bromomethyl)pyrrolidin-1-yl]sulfonyl-4-chloro-1-methylpyrazole?
The InChIKey is OHIKUKWCZUHSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrClN3O2S/c1-13-9(8(11)6-12-13)17(15,16)14-4-2-3-7(14)5-10/h6-7H,2-5H2,1H3.
What are the key properties of 5-[2-(bromomethyl)pyrrolidin-1-yl]sulfonyl-4-chloro-1-methylpyrazole?
5-[2-(bromomethyl)pyrrolidin-1-yl]sulfonyl-4-chloro-1-methylpyrazole has a molecular weight of 342.65 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)pyrrolidin-1-yl]sulfonyl-4-chloro-1-methylpyrazole is sourced from PubChem (CID 106315994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).