4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrazole

C10H16BrN3O2S — CID 102788683

IUPAC4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrazole
SMILESCC1CCN(S(=O)(=O)c2cnn(C)c2)C1CBr
InChIInChI=1S/C10H16BrN3O2S/c1-8-3-4-14(10(8)5-11)17(15,16)9-6-12-13(2)7-9/h6-8,10H,3-5H2,1-2H3
InChIKeyNOHPCLRDCGNPSB-UHFFFAOYSA-N
MW322.23 g/mol
LogP1.21
Rot. Bonds3

About 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrazole

4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrazole (PubChem CID 102788683) has the molecular formula C10H16BrN3O2S and a molecular weight of 322.23 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrazole
PubChem CID102788683
Molecular FormulaC10H16BrN3O2S
Molecular Weight322.23 g/mol
Exact Mass321.01
IUPAC Name4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrazole
SMILESCC1CCN(S(=O)(=O)c2cnn(C)c2)C1CBr
InChIInChI=1S/C10H16BrN3O2S/c1-8-3-4-14(10(8)5-11)17(15,16)9-6-12-13(2)7-9/h6-8,10H,3-5H2,1-2H3
InChIKeyNOHPCLRDCGNPSB-UHFFFAOYSA-N
XLogP1.21
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 51.21
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 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrazole?
The IUPAC name of 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrazole (CID 102788683) is 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrazole.
What is the SMILES notation for 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrazole?
The canonical SMILES for 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrazole is CC1CCN(S(=O)(=O)c2cnn(C)c2)C1CBr.
What is the InChIKey of 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrazole?
The InChIKey is NOHPCLRDCGNPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O2S/c1-8-3-4-14(10(8)5-11)17(15,16)9-6-12-13(2)7-9/h6-8,10H,3-5H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrazole?
4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrazole has a molecular weight of 322.23 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrazole is sourced from PubChem (CID 102788683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).