3-bromo-8-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octane

C14H21Br2N3 — CID 80669499

IUPAC3-bromo-8-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octane
SMILESCCc1nn(C)c(CN2C3CCC2CC(Br)C3)c1Br
InChIInChI=1S/C14H21Br2N3/c1-3-12-14(16)13(18(2)17-12)8-19-10-4-5-11(19)7-9(15)6-10/h9-11H,3-8H2,1-2H3
InChIKeyGXBYAJWBSVNAPU-UHFFFAOYSA-N
MW391.15 g/mol
LogP3.64
Rot. Bonds3

About 3-bromo-8-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octane

3-bromo-8-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octane (PubChem CID 80669499) has the molecular formula C14H21Br2N3 and a molecular weight of 391.15 g/mol. Its IUPAC name is 3-bromo-8-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromo-8-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octane
PubChem CID80669499
Molecular FormulaC14H21Br2N3
Molecular Weight391.15 g/mol
Exact Mass389.01
IUPAC Name3-bromo-8-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octane
SMILESCCc1nn(C)c(CN2C3CCC2CC(Br)C3)c1Br
InChIInChI=1S/C14H21Br2N3/c1-3-12-14(16)13(18(2)17-12)8-19-10-4-5-11(19)7-9(15)6-10/h9-11H,3-8H2,1-2H3
InChIKeyGXBYAJWBSVNAPU-UHFFFAOYSA-N
XLogP3.64
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.15
LogP ≤ 53.64
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

4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
4-(2-bromoethoxy)-1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 82690876
4-bromo-5-[(3-bromo-1-methylcyclopentyl)methyl]-3-ethyl-1-methylpyrazole
CID 116540741
4-bromo-5-[(4-bromothiolan-3-yl)methyl]-3-ethyl-1-methylpyrazole
CID 83190191
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79943682
[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-ethylcyclohexyl]methanamine
CID 81012327
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylcyclopentan-1-amine
CID 114545716
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 102885984
3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]cyclopentan-1-amine
CID 79465265
1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-one
CID 114500385
methyl 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]morpholine-2-carboxylate
CID 115537320
3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-cyclopropyl-2-methylpropan-1-amine
CID 83148626

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-bromo-8-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octane (CID 80669499) is 3-bromo-8-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromo-8-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromo-8-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octane is CCc1nn(C)c(CN2C3CCC2CC(Br)C3)c1Br.
What is the InChIKey of 3-bromo-8-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is GXBYAJWBSVNAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Br2N3/c1-3-12-14(16)13(18(2)17-12)8-19-10-4-5-11(19)7-9(15)6-10/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-bromo-8-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octane?
3-bromo-8-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 391.15 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 80669499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).