3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-1H-pyrazole-5-carboxylic acid

C17H19N3O2 — CID 117478941

IUPAC3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C34CCN(CC3)CC4)cc2)n[nH]1
InChIInChI=1S/C17H19N3O2/c21-16(22)15-11-14(18-19-15)12-1-3-13(4-2-12)17-5-8-20(9-6-17)10-7-17/h1-4,11H,5-10H2,(H,18,19)(H,21,22)
InChIKeyKGZPCNWCASBMMA-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.51
Rot. Bonds3

About 3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-1H-pyrazole-5-carboxylic acid

3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 117478941) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID117478941
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C34CCN(CC3)CC4)cc2)n[nH]1
InChIInChI=1S/C17H19N3O2/c21-16(22)15-11-14(18-19-15)12-1-3-13(4-2-12)17-5-8-20(9-6-17)10-7-17/h1-4,11H,5-10H2,(H,18,19)(H,21,22)
InChIKeyKGZPCNWCASBMMA-UHFFFAOYSA-N
XLogP2.51
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-1H-pyrazole-5-carboxylic acid (CID 117478941) is 3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(C34CCN(CC3)CC4)cc2)n[nH]1.
What is the InChIKey of 3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is KGZPCNWCASBMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c21-16(22)15-11-14(18-19-15)12-1-3-13(4-2-12)17-5-8-20(9-6-17)10-7-17/h1-4,11H,5-10H2,(H,18,19)(H,21,22).
What are the key properties of 3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-1H-pyrazole-5-carboxylic acid?
3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117478941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).