1-azabicyclo[2.2.2]octan-2-yl-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone

C22H27ClN4O — CID 138808918

IUPAC1-azabicyclo[2.2.2]octan-2-yl-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESO=C(C1CC2CCN1CC2)N1CCC(c2cc(-c3ccccc3Cl)n[nH]2)CC1
InChIInChI=1S/C22H27ClN4O/c23-18-4-2-1-3-17(18)20-14-19(24-25-20)16-7-11-27(12-8-16)22(28)21-13-15-5-9-26(21)10-6-15/h1-4,14-16,21H,5-13H2,(H,24,25)
InChIKeyPEEXCLYWSDRUOX-UHFFFAOYSA-N
MW398.94 g/mol
LogP3.92
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-2-yl-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone

1-azabicyclo[2.2.2]octan-2-yl-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone (PubChem CID 138808918) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-2-yl-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-2-yl-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
PubChem CID138808918
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name1-azabicyclo[2.2.2]octan-2-yl-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESO=C(C1CC2CCN1CC2)N1CCC(c2cc(-c3ccccc3Cl)n[nH]2)CC1
InChIInChI=1S/C22H27ClN4O/c23-18-4-2-1-3-17(18)20-14-19(24-25-20)16-7-11-27(12-8-16)22(28)21-13-15-5-9-26(21)10-6-15/h1-4,14-16,21H,5-13H2,(H,24,25)
InChIKeyPEEXCLYWSDRUOX-UHFFFAOYSA-N
XLogP3.92
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-2-yl-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of 1-azabicyclo[2.2.2]octan-2-yl-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone (CID 138808918) is 1-azabicyclo[2.2.2]octan-2-yl-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-2-yl-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-2-yl-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone is O=C(C1CC2CCN1CC2)N1CCC(c2cc(-c3ccccc3Cl)n[nH]2)CC1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-2-yl-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is PEEXCLYWSDRUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c23-18-4-2-1-3-17(18)20-14-19(24-25-20)16-7-11-27(12-8-16)22(28)21-13-15-5-9-26(21)10-6-15/h1-4,14-16,21H,5-13H2,(H,24,25).
What are the key properties of 1-azabicyclo[2.2.2]octan-2-yl-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
1-azabicyclo[2.2.2]octan-2-yl-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 398.94 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-2-yl-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 138808918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).