3-[(3-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole

C12H20BrN3 — CID 80676536

IUPAC3-[(3-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole
SMILESCCC(C)n1ccc(CN2CCC(Br)C2)n1
InChIInChI=1S/C12H20BrN3/c1-3-10(2)16-7-5-12(14-16)9-15-6-4-11(13)8-15/h5,7,10-11H,3-4,6,8-9H2,1-2H3
InChIKeyIWJHZLAHEPEMBA-UHFFFAOYSA-N
MW286.22 g/mol
LogP2.82
Rot. Bonds4

About 3-[(3-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole

3-[(3-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole (PubChem CID 80676536) has the molecular formula C12H20BrN3 and a molecular weight of 286.22 g/mol. Its IUPAC name is 3-[(3-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole.

Molecular Properties

Compound Name3-[(3-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole
PubChem CID80676536
Molecular FormulaC12H20BrN3
Molecular Weight286.22 g/mol
Exact Mass285.08
IUPAC Name3-[(3-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole
SMILESCCC(C)n1ccc(CN2CCC(Br)C2)n1
InChIInChI=1S/C12H20BrN3/c1-3-10(2)16-7-5-12(14-16)9-15-6-4-11(13)8-15/h5,7,10-11H,3-4,6,8-9H2,1-2H3
InChIKeyIWJHZLAHEPEMBA-UHFFFAOYSA-N
XLogP2.82
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 52.82
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-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole?
The IUPAC name of 3-[(3-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole (CID 80676536) is 3-[(3-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole.
What is the SMILES notation for 3-[(3-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole?
The canonical SMILES for 3-[(3-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole is CCC(C)n1ccc(CN2CCC(Br)C2)n1.
What is the InChIKey of 3-[(3-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole?
The InChIKey is IWJHZLAHEPEMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3/c1-3-10(2)16-7-5-12(14-16)9-15-6-4-11(13)8-15/h5,7,10-11H,3-4,6,8-9H2,1-2H3.
What are the key properties of 3-[(3-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole?
3-[(3-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole has a molecular weight of 286.22 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole is sourced from PubChem (CID 80676536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).