2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-4-phenyl-1H-pyrazol-5-one

C17H21N3O — CID 67459500

IUPAC2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-4-phenyl-1H-pyrazol-5-one
SMILESO=c1[nH]n(C[C@@H]2CN3CCC2CC3)cc1-c1ccccc1
InChIInChI=1S/C17H21N3O/c21-17-16(14-4-2-1-3-5-14)12-20(18-17)11-15-10-19-8-6-13(15)7-9-19/h1-5,12-13,15H,6-11H2,(H,18,21)/t15-/m0/s1
InChIKeyXMTCXAOMLZLSPG-HNNXBMFYSA-N
MW283.37 g/mol
LogP2.19
Rot. Bonds3

About 2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-4-phenyl-1H-pyrazol-5-one

2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-4-phenyl-1H-pyrazol-5-one (PubChem CID 67459500) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-4-phenyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-4-phenyl-1H-pyrazol-5-one
PubChem CID67459500
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-4-phenyl-1H-pyrazol-5-one
SMILESO=c1[nH]n(C[C@@H]2CN3CCC2CC3)cc1-c1ccccc1
InChIInChI=1S/C17H21N3O/c21-17-16(14-4-2-1-3-5-14)12-20(18-17)11-15-10-19-8-6-13(15)7-9-19/h1-5,12-13,15H,6-11H2,(H,18,21)/t15-/m0/s1
InChIKeyXMTCXAOMLZLSPG-HNNXBMFYSA-N
XLogP2.19
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-4-phenyl-1H-pyrazol-5-one?
The IUPAC name of 2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-4-phenyl-1H-pyrazol-5-one (CID 67459500) is 2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-4-phenyl-1H-pyrazol-5-one.
What is the SMILES notation for 2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-4-phenyl-1H-pyrazol-5-one?
The canonical SMILES for 2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-4-phenyl-1H-pyrazol-5-one is O=c1[nH]n(C[C@@H]2CN3CCC2CC3)cc1-c1ccccc1.
What is the InChIKey of 2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-4-phenyl-1H-pyrazol-5-one?
The InChIKey is XMTCXAOMLZLSPG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O/c21-17-16(14-4-2-1-3-5-14)12-20(18-17)11-15-10-19-8-6-13(15)7-9-19/h1-5,12-13,15H,6-11H2,(H,18,21)/t15-/m0/s1.
What are the key properties of 2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-4-phenyl-1H-pyrazol-5-one?
2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-4-phenyl-1H-pyrazol-5-one has a molecular weight of 283.37 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-4-phenyl-1H-pyrazol-5-one is sourced from PubChem (CID 67459500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).