3-(4-propoxy-1H-pyrazol-5-yl)-1-azabicyclo[2.2.2]octane

C13H21N3O — CID 25205713

IUPAC3-(4-propoxy-1H-pyrazol-5-yl)-1-azabicyclo[2.2.2]octane
SMILESCCCOc1cn[nH]c1C1CN2CCC1CC2
InChIInChI=1S/C13H21N3O/c1-2-7-17-12-8-14-15-13(12)11-9-16-5-3-10(11)4-6-16/h8,10-11H,2-7,9H2,1H3,(H,14,15)
InChIKeyKAUIMFLPKLGZRL-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.01
Rot. Bonds4

About 3-(4-propoxy-1H-pyrazol-5-yl)-1-azabicyclo[2.2.2]octane

3-(4-propoxy-1H-pyrazol-5-yl)-1-azabicyclo[2.2.2]octane (PubChem CID 25205713) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(4-propoxy-1H-pyrazol-5-yl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(4-propoxy-1H-pyrazol-5-yl)-1-azabicyclo[2.2.2]octane
PubChem CID25205713
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-(4-propoxy-1H-pyrazol-5-yl)-1-azabicyclo[2.2.2]octane
SMILESCCCOc1cn[nH]c1C1CN2CCC1CC2
InChIInChI=1S/C13H21N3O/c1-2-7-17-12-8-14-15-13(12)11-9-16-5-3-10(11)4-6-16/h8,10-11H,2-7,9H2,1H3,(H,14,15)
InChIKeyKAUIMFLPKLGZRL-UHFFFAOYSA-N
XLogP2.01
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-propoxy-1H-pyrazol-5-yl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-(4-propoxy-1H-pyrazol-5-yl)-1-azabicyclo[2.2.2]octane (CID 25205713) is 3-(4-propoxy-1H-pyrazol-5-yl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(4-propoxy-1H-pyrazol-5-yl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-(4-propoxy-1H-pyrazol-5-yl)-1-azabicyclo[2.2.2]octane is CCCOc1cn[nH]c1C1CN2CCC1CC2.
What is the InChIKey of 3-(4-propoxy-1H-pyrazol-5-yl)-1-azabicyclo[2.2.2]octane?
The InChIKey is KAUIMFLPKLGZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-2-7-17-12-8-14-15-13(12)11-9-16-5-3-10(11)4-6-16/h8,10-11H,2-7,9H2,1H3,(H,14,15).
What are the key properties of 3-(4-propoxy-1H-pyrazol-5-yl)-1-azabicyclo[2.2.2]octane?
3-(4-propoxy-1H-pyrazol-5-yl)-1-azabicyclo[2.2.2]octane has a molecular weight of 235.33 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propoxy-1H-pyrazol-5-yl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 25205713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).