3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol

C13H20BrN3O2 — CID 114634004

IUPAC3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOCCn1ncc(Br)c1C1(O)CC2CCC(C1)N2
InChIInChI=1S/C13H20BrN3O2/c1-19-5-4-17-12(11(14)8-15-17)13(18)6-9-2-3-10(7-13)16-9/h8-10,16,18H,2-7H2,1H3
InChIKeyPSLXXPCGPAHTRT-UHFFFAOYSA-N
MW330.23 g/mol
LogP1.39
Rot. Bonds4

About 3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol

3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 114634004) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID114634004
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOCCn1ncc(Br)c1C1(O)CC2CCC(C1)N2
InChIInChI=1S/C13H20BrN3O2/c1-19-5-4-17-12(11(14)8-15-17)13(18)6-9-2-3-10(7-13)16-9/h8-10,16,18H,2-7H2,1H3
InChIKeyPSLXXPCGPAHTRT-UHFFFAOYSA-N
XLogP1.39
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol
CID 114636278
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylcyclopentan-1-ol
CID 114665161
4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethyloxan-4-ol
CID 114635847
2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 114637505
4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-ethyl-2-methyloxan-4-ol
CID 114635862
4-(4-bromo-1-propylpyrazol-5-yl)-2,6-dimethyloxan-4-ol
CID 114637699
3-(4-bromo-1-ethylpyrazol-5-yl)-3-fluoro-8-azabicyclo[3.2.1]octane
CID 114667753
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-cyclobutylmethanol
CID 114637094
2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propan-2-ylazepane
CID 114657368
3-amino-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]cyclopentan-1-ol
CID 114637213
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-propylcyclohexan-1-ol
CID 114633115
2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]cyclopentan-1-ol
CID 114662410

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol (CID 114634004) is 3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol is COCCn1ncc(Br)c1C1(O)CC2CCC(C1)N2.
What is the InChIKey of 3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is PSLXXPCGPAHTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-19-5-4-17-12(11(14)8-15-17)13(18)6-9-2-3-10(7-13)16-9/h8-10,16,18H,2-7H2,1H3.
What are the key properties of 3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol?
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 330.23 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 114634004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).