1'-(4-chlorophenyl)-3'-ethoxyspiro[1-azabicyclo[2.2.2]octane-3,5'-4H-pyrazole]

C17H22ClN3O — CID 68994775

IUPAC1'-(4-chlorophenyl)-3'-ethoxyspiro[1-azabicyclo[2.2.2]octane-3,5'-4H-pyrazole]
SMILESCCOC1=NN(c2ccc(Cl)cc2)C2(C1)CN1CCC2CC1
InChIInChI=1S/C17H22ClN3O/c1-2-22-16-11-17(12-20-9-7-13(17)8-10-20)21(19-16)15-5-3-14(18)4-6-15/h3-6,13H,2,7-12H2,1H3
InChIKeyJKASWBIEMHHTMY-UHFFFAOYSA-N
MW319.84 g/mol
LogP3.36
Rot. Bonds2

About 1'-(4-chlorophenyl)-3'-ethoxyspiro[1-azabicyclo[2.2.2]octane-3,5'-4H-pyrazole]

1'-(4-chlorophenyl)-3'-ethoxyspiro[1-azabicyclo[2.2.2]octane-3,5'-4H-pyrazole] (PubChem CID 68994775) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is 1'-(4-chlorophenyl)-3'-ethoxyspiro[1-azabicyclo[2.2.2]octane-3,5'-4H-pyrazole].

Molecular Properties

Compound Name1'-(4-chlorophenyl)-3'-ethoxyspiro[1-azabicyclo[2.2.2]octane-3,5'-4H-pyrazole]
PubChem CID68994775
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC Name1'-(4-chlorophenyl)-3'-ethoxyspiro[1-azabicyclo[2.2.2]octane-3,5'-4H-pyrazole]
SMILESCCOC1=NN(c2ccc(Cl)cc2)C2(C1)CN1CCC2CC1
InChIInChI=1S/C17H22ClN3O/c1-2-22-16-11-17(12-20-9-7-13(17)8-10-20)21(19-16)15-5-3-14(18)4-6-15/h3-6,13H,2,7-12H2,1H3
InChIKeyJKASWBIEMHHTMY-UHFFFAOYSA-N
XLogP3.36
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(4-chlorophenyl)-3'-ethoxyspiro[1-azabicyclo[2.2.2]octane-3,5'-4H-pyrazole]?
The IUPAC name of 1'-(4-chlorophenyl)-3'-ethoxyspiro[1-azabicyclo[2.2.2]octane-3,5'-4H-pyrazole] (CID 68994775) is 1'-(4-chlorophenyl)-3'-ethoxyspiro[1-azabicyclo[2.2.2]octane-3,5'-4H-pyrazole].
What is the SMILES notation for 1'-(4-chlorophenyl)-3'-ethoxyspiro[1-azabicyclo[2.2.2]octane-3,5'-4H-pyrazole]?
The canonical SMILES for 1'-(4-chlorophenyl)-3'-ethoxyspiro[1-azabicyclo[2.2.2]octane-3,5'-4H-pyrazole] is CCOC1=NN(c2ccc(Cl)cc2)C2(C1)CN1CCC2CC1.
What is the InChIKey of 1'-(4-chlorophenyl)-3'-ethoxyspiro[1-azabicyclo[2.2.2]octane-3,5'-4H-pyrazole]?
The InChIKey is JKASWBIEMHHTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O/c1-2-22-16-11-17(12-20-9-7-13(17)8-10-20)21(19-16)15-5-3-14(18)4-6-15/h3-6,13H,2,7-12H2,1H3.
What are the key properties of 1'-(4-chlorophenyl)-3'-ethoxyspiro[1-azabicyclo[2.2.2]octane-3,5'-4H-pyrazole]?
1'-(4-chlorophenyl)-3'-ethoxyspiro[1-azabicyclo[2.2.2]octane-3,5'-4H-pyrazole] has a molecular weight of 319.84 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-chlorophenyl)-3'-ethoxyspiro[1-azabicyclo[2.2.2]octane-3,5'-4H-pyrazole] is sourced from PubChem (CID 68994775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).