3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-1-methylpyrazol-5-amine

C17H22N4 — CID 117453961

IUPAC3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-1-methylpyrazol-5-amine
SMILESCn1nc(-c2ccc(C3CN4CCC3CC4)cc2)cc1N
InChIInChI=1S/C17H22N4/c1-20-17(18)10-16(19-20)14-4-2-12(3-5-14)15-11-21-8-6-13(15)7-9-21/h2-5,10,13,15H,6-9,11,18H2,1H3
InChIKeyVQGUABJDVOGLRD-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.48
Rot. Bonds2

About 3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-1-methylpyrazol-5-amine

3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-1-methylpyrazol-5-amine (PubChem CID 117453961) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-1-methylpyrazol-5-amine
PubChem CID117453961
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-1-methylpyrazol-5-amine
SMILESCn1nc(-c2ccc(C3CN4CCC3CC4)cc2)cc1N
InChIInChI=1S/C17H22N4/c1-20-17(18)10-16(19-20)14-4-2-12(3-5-14)15-11-21-8-6-13(15)7-9-21/h2-5,10,13,15H,6-9,11,18H2,1H3
InChIKeyVQGUABJDVOGLRD-UHFFFAOYSA-N
XLogP2.48
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-1-methylpyrazol-5-amine?
The IUPAC name of 3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-1-methylpyrazol-5-amine (CID 117453961) is 3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-1-methylpyrazol-5-amine.
What is the SMILES notation for 3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-1-methylpyrazol-5-amine?
The canonical SMILES for 3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-1-methylpyrazol-5-amine is Cn1nc(-c2ccc(C3CN4CCC3CC4)cc2)cc1N.
What is the InChIKey of 3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-1-methylpyrazol-5-amine?
The InChIKey is VQGUABJDVOGLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-20-17(18)10-16(19-20)14-4-2-12(3-5-14)15-11-21-8-6-13(15)7-9-21/h2-5,10,13,15H,6-9,11,18H2,1H3.
What are the key properties of 3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-1-methylpyrazol-5-amine?
3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-1-methylpyrazol-5-amine has a molecular weight of 282.39 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-1-methylpyrazol-5-amine is sourced from PubChem (CID 117453961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).