3-[[3-(chloromethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole

C11H18ClN3 — CID 130979357

IUPAC3-[[3-(chloromethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole
SMILESCC1C(CCl)CCN1Cc1ccn(C)n1
InChIInChI=1S/C11H18ClN3/c1-9-10(7-12)3-6-15(9)8-11-4-5-14(2)13-11/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeySSKABLUXAHJAAY-UHFFFAOYSA-N
MW227.74 g/mol
LogP1.87
Rot. Bonds3

About 3-[[3-(chloromethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole

3-[[3-(chloromethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole (PubChem CID 130979357) has the molecular formula C11H18ClN3 and a molecular weight of 227.74 g/mol. Its IUPAC name is 3-[[3-(chloromethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[[3-(chloromethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole
PubChem CID130979357
Molecular FormulaC11H18ClN3
Molecular Weight227.74 g/mol
Exact Mass227.12
IUPAC Name3-[[3-(chloromethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole
SMILESCC1C(CCl)CCN1Cc1ccn(C)n1
InChIInChI=1S/C11H18ClN3/c1-9-10(7-12)3-6-15(9)8-11-4-5-14(2)13-11/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeySSKABLUXAHJAAY-UHFFFAOYSA-N
XLogP1.87
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[[3-(chloromethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole?
The IUPAC name of 3-[[3-(chloromethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole (CID 130979357) is 3-[[3-(chloromethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole.
What is the SMILES notation for 3-[[3-(chloromethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole?
The canonical SMILES for 3-[[3-(chloromethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole is CC1C(CCl)CCN1Cc1ccn(C)n1.
What is the InChIKey of 3-[[3-(chloromethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole?
The InChIKey is SSKABLUXAHJAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3/c1-9-10(7-12)3-6-15(9)8-11-4-5-14(2)13-11/h4-5,9-10H,3,6-8H2,1-2H3.
What are the key properties of 3-[[3-(chloromethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole?
3-[[3-(chloromethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole has a molecular weight of 227.74 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(chloromethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole is sourced from PubChem (CID 130979357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).