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

C13H22BrN3 — CID 80691044

IUPAC3-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-butan-2-ylpyrazole
SMILESCCC(C)n1ccc(CN2CCC(CBr)C2)n1
InChIInChI=1S/C13H22BrN3/c1-3-11(2)17-7-5-13(15-17)10-16-6-4-12(8-14)9-16/h5,7,11-12H,3-4,6,8-10H2,1-2H3
InChIKeyPICMXRDGPYCPJC-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.07
Rot. Bonds5

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

3-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-butan-2-ylpyrazole (PubChem CID 80691044) has the molecular formula C13H22BrN3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 3-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-butan-2-ylpyrazole.

Molecular Properties

Compound Name3-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-butan-2-ylpyrazole
PubChem CID80691044
Molecular FormulaC13H22BrN3
Molecular Weight300.24 g/mol
Exact Mass299.10
IUPAC Name3-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-butan-2-ylpyrazole
SMILESCCC(C)n1ccc(CN2CCC(CBr)C2)n1
InChIInChI=1S/C13H22BrN3/c1-3-11(2)17-7-5-13(15-17)10-16-6-4-12(8-14)9-16/h5,7,11-12H,3-4,6,8-10H2,1-2H3
InChIKeyPICMXRDGPYCPJC-UHFFFAOYSA-N
XLogP3.07
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[(3-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole
CID 80676536
(3S)-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 66291137
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(2-chloroethyl)piperidine
CID 64778789
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-ethylpiperidin-4-amine
CID 64801541
[1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119918076
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-3-amine
CID 64785981
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 64777101
[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidin-4-yl]methanol
CID 64779447
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidin-4-ol
CID 81116268
3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole
CID 64778961
[1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-yl]methanamine
CID 64771254
3-(3-bromobutyl)-1-butan-2-ylpyrazole
CID 64779633

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-butan-2-ylpyrazole?
The IUPAC name of 3-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-butan-2-ylpyrazole (CID 80691044) is 3-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-butan-2-ylpyrazole.
What is the SMILES notation for 3-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-butan-2-ylpyrazole?
The canonical SMILES for 3-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-butan-2-ylpyrazole is CCC(C)n1ccc(CN2CCC(CBr)C2)n1.
What is the InChIKey of 3-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-butan-2-ylpyrazole?
The InChIKey is PICMXRDGPYCPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3/c1-3-11(2)17-7-5-13(15-17)10-16-6-4-12(8-14)9-16/h5,7,11-12H,3-4,6,8-10H2,1-2H3.
What are the key properties of 3-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-butan-2-ylpyrazole?
3-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-butan-2-ylpyrazole has a molecular weight of 300.24 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-butan-2-ylpyrazole is sourced from PubChem (CID 80691044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).