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

C16H21Cl2N3O — CID 67461908

IUPAC2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1H-pyrazol-5-one;dihydrochloride
SMILESCl.Cl.O=c1[nH]n(C2CN3CCC2CC3)cc1-c1ccccc1
InChIInChI=1S/C16H19N3O.2ClH/c20-16-14(12-4-2-1-3-5-12)10-19(17-16)15-11-18-8-6-13(15)7-9-18;;/h1-5,10,13,15H,6-9,11H2,(H,17,20);2*1H
InChIKeyHTVVBMQEJNSDMK-UHFFFAOYSA-N
MW342.27 g/mol
LogP2.95
Rot. Bonds2

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

2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1H-pyrazol-5-one;dihydrochloride (PubChem CID 67461908) has the molecular formula C16H21Cl2N3O and a molecular weight of 342.27 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1H-pyrazol-5-one;dihydrochloride.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1H-pyrazol-5-one;dihydrochloride
PubChem CID67461908
Molecular FormulaC16H21Cl2N3O
Molecular Weight342.27 g/mol
Exact Mass341.11
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1H-pyrazol-5-one;dihydrochloride
SMILESCl.Cl.O=c1[nH]n(C2CN3CCC2CC3)cc1-c1ccccc1
InChIInChI=1S/C16H19N3O.2ClH/c20-16-14(12-4-2-1-3-5-12)10-19(17-16)15-11-18-8-6-13(15)7-9-18;;/h1-5,10,13,15H,6-9,11H2,(H,17,20);2*1H
InChIKeyHTVVBMQEJNSDMK-UHFFFAOYSA-N
XLogP2.95
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1H-pyrazol-5-one;dihydrochloride?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1H-pyrazol-5-one;dihydrochloride (CID 67461908) is 2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1H-pyrazol-5-one;dihydrochloride.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1H-pyrazol-5-one;dihydrochloride?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1H-pyrazol-5-one;dihydrochloride is Cl.Cl.O=c1[nH]n(C2CN3CCC2CC3)cc1-c1ccccc1.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1H-pyrazol-5-one;dihydrochloride?
The InChIKey is HTVVBMQEJNSDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O.2ClH/c20-16-14(12-4-2-1-3-5-12)10-19(17-16)15-11-18-8-6-13(15)7-9-18;;/h1-5,10,13,15H,6-9,11H2,(H,17,20);2*1H.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1H-pyrazol-5-one;dihydrochloride?
2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1H-pyrazol-5-one;dihydrochloride has a molecular weight of 342.27 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1H-pyrazol-5-one;dihydrochloride is sourced from PubChem (CID 67461908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).