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

C13H22ClN3 — CID 102784910

IUPAC3-[[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methyl]-1-propan-2-ylpyrazole
SMILESCC1CCN(Cc2ccn(C(C)C)n2)C1CCl
InChIInChI=1S/C13H22ClN3/c1-10(2)17-7-5-12(15-17)9-16-6-4-11(3)13(16)8-14/h5,7,10-11,13H,4,6,8-9H2,1-3H3
InChIKeyBHDSMPASZJDCJO-UHFFFAOYSA-N
MW255.79 g/mol
LogP2.91
Rot. Bonds4

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

3-[[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methyl]-1-propan-2-ylpyrazole (PubChem CID 102784910) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 3-[[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methyl]-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-[[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methyl]-1-propan-2-ylpyrazole
PubChem CID102784910
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name3-[[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methyl]-1-propan-2-ylpyrazole
SMILESCC1CCN(Cc2ccn(C(C)C)n2)C1CCl
InChIInChI=1S/C13H22ClN3/c1-10(2)17-7-5-12(15-17)9-16-6-4-11(3)13(16)8-14/h5,7,10-11,13H,4,6,8-9H2,1-3H3
InChIKeyBHDSMPASZJDCJO-UHFFFAOYSA-N
XLogP2.91
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 52.91
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-[[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methyl]-1-propan-2-ylpyrazole?
The IUPAC name of 3-[[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methyl]-1-propan-2-ylpyrazole (CID 102784910) is 3-[[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methyl]-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-[[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methyl]-1-propan-2-ylpyrazole?
The canonical SMILES for 3-[[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methyl]-1-propan-2-ylpyrazole is CC1CCN(Cc2ccn(C(C)C)n2)C1CCl.
What is the InChIKey of 3-[[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methyl]-1-propan-2-ylpyrazole?
The InChIKey is BHDSMPASZJDCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-10(2)17-7-5-12(15-17)9-16-6-4-11(3)13(16)8-14/h5,7,10-11,13H,4,6,8-9H2,1-3H3.
What are the key properties of 3-[[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methyl]-1-propan-2-ylpyrazole?
3-[[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methyl]-1-propan-2-ylpyrazole has a molecular weight of 255.79 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methyl]-1-propan-2-ylpyrazole is sourced from PubChem (CID 102784910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).