4-[2-(chloromethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole

C9H14ClN3O2S — CID 63397465

IUPAC4-[2-(chloromethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole
SMILESCn1cc(S(=O)(=O)N2CCCC2CCl)cn1
InChIInChI=1S/C9H14ClN3O2S/c1-12-7-9(6-11-12)16(14,15)13-4-2-3-8(13)5-10/h6-8H,2-5H2,1H3
InChIKeyGKCRNLAHBWNECE-UHFFFAOYSA-N
MW263.75 g/mol
LogP0.81
Rot. Bonds3

About 4-[2-(chloromethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole

4-[2-(chloromethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole (PubChem CID 63397465) has the molecular formula C9H14ClN3O2S and a molecular weight of 263.75 g/mol. Its IUPAC name is 4-[2-(chloromethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-(chloromethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole
PubChem CID63397465
Molecular FormulaC9H14ClN3O2S
Molecular Weight263.75 g/mol
Exact Mass263.05
IUPAC Name4-[2-(chloromethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole
SMILESCn1cc(S(=O)(=O)N2CCCC2CCl)cn1
InChIInChI=1S/C9H14ClN3O2S/c1-12-7-9(6-11-12)16(14,15)13-4-2-3-8(13)5-10/h6-8H,2-5H2,1H3
InChIKeyGKCRNLAHBWNECE-UHFFFAOYSA-N
XLogP0.81
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 50.81
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-(chloromethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole?
The IUPAC name of 4-[2-(chloromethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole (CID 63397465) is 4-[2-(chloromethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole.
What is the SMILES notation for 4-[2-(chloromethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole?
The canonical SMILES for 4-[2-(chloromethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole is Cn1cc(S(=O)(=O)N2CCCC2CCl)cn1.
What is the InChIKey of 4-[2-(chloromethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole?
The InChIKey is GKCRNLAHBWNECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2S/c1-12-7-9(6-11-12)16(14,15)13-4-2-3-8(13)5-10/h6-8H,2-5H2,1H3.
What are the key properties of 4-[2-(chloromethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole?
4-[2-(chloromethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole has a molecular weight of 263.75 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole is sourced from PubChem (CID 63397465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).