3-(4-bromo-1-ethylpyrazol-5-yl)-3-fluoro-8-azabicyclo[3.2.1]octane

C12H17BrFN3 — CID 114667753

IUPAC3-(4-bromo-1-ethylpyrazol-5-yl)-3-fluoro-8-azabicyclo[3.2.1]octane
SMILESCCn1ncc(Br)c1C1(F)CC2CCC(C1)N2
InChIInChI=1S/C12H17BrFN3/c1-2-17-11(10(13)7-15-17)12(14)5-8-3-4-9(6-12)16-8/h7-9,16H,2-6H2,1H3
InChIKeyUEVXFHNMTLFXOR-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.74
Rot. Bonds2

About 3-(4-bromo-1-ethylpyrazol-5-yl)-3-fluoro-8-azabicyclo[3.2.1]octane

3-(4-bromo-1-ethylpyrazol-5-yl)-3-fluoro-8-azabicyclo[3.2.1]octane (PubChem CID 114667753) has the molecular formula C12H17BrFN3 and a molecular weight of 302.19 g/mol. Its IUPAC name is 3-(4-bromo-1-ethylpyrazol-5-yl)-3-fluoro-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(4-bromo-1-ethylpyrazol-5-yl)-3-fluoro-8-azabicyclo[3.2.1]octane
PubChem CID114667753
Molecular FormulaC12H17BrFN3
Molecular Weight302.19 g/mol
Exact Mass301.06
IUPAC Name3-(4-bromo-1-ethylpyrazol-5-yl)-3-fluoro-8-azabicyclo[3.2.1]octane
SMILESCCn1ncc(Br)c1C1(F)CC2CCC(C1)N2
InChIInChI=1S/C12H17BrFN3/c1-2-17-11(10(13)7-15-17)12(14)5-8-3-4-9(6-12)16-8/h7-9,16H,2-6H2,1H3
InChIKeyUEVXFHNMTLFXOR-UHFFFAOYSA-N
XLogP2.74
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol
CID 114634004
4-bromo-5-[(1R,6R)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]-1-ethylpyrazole
CID 125427060
4-bromo-1-ethyl-5-[(1R,6S)-7-oxa-3-thiabicyclo[4.1.0]heptan-1-yl]pyrazole
CID 125427152
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylmethanamine
CID 105183011
4-bromo-1,5-diethylpyrazole
CID 66959053
4-bromo-1-ethyl-5-[(1S,4R,5S)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole
CID 125427211
4-bromo-1-ethyl-5-[(1S,4S,5R)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole
CID 125427212
4-bromo-1-ethyl-5-pyrrolidin-2-ylpyrazole
CID 114663184
4-bromo-1-ethylpyrazole-5-carbaldehyde
CID 7019417
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
CID 114670083
[2-(4-bromo-1-ethylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methanamine
CID 114666692
4-bromo-1-ethyl-5-propylpyrazole
CID 105470593

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-ethylpyrazol-5-yl)-3-fluoro-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(4-bromo-1-ethylpyrazol-5-yl)-3-fluoro-8-azabicyclo[3.2.1]octane (CID 114667753) is 3-(4-bromo-1-ethylpyrazol-5-yl)-3-fluoro-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(4-bromo-1-ethylpyrazol-5-yl)-3-fluoro-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(4-bromo-1-ethylpyrazol-5-yl)-3-fluoro-8-azabicyclo[3.2.1]octane is CCn1ncc(Br)c1C1(F)CC2CCC(C1)N2.
What is the InChIKey of 3-(4-bromo-1-ethylpyrazol-5-yl)-3-fluoro-8-azabicyclo[3.2.1]octane?
The InChIKey is UEVXFHNMTLFXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3/c1-2-17-11(10(13)7-15-17)12(14)5-8-3-4-9(6-12)16-8/h7-9,16H,2-6H2,1H3.
What are the key properties of 3-(4-bromo-1-ethylpyrazol-5-yl)-3-fluoro-8-azabicyclo[3.2.1]octane?
3-(4-bromo-1-ethylpyrazol-5-yl)-3-fluoro-8-azabicyclo[3.2.1]octane has a molecular weight of 302.19 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-ethylpyrazol-5-yl)-3-fluoro-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 114667753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).