3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid

C22H27ClN2O3 — CID 86288659

IUPAC3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid
SMILESCc1cc(COC23CCC(CCC(=O)O)(CC2)CC3)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H27ClN2O3/c1-16-14-19(25(24-16)18-4-2-17(23)3-5-18)15-28-22-11-8-21(9-12-22,10-13-22)7-6-20(26)27/h2-5,14H,6-13,15H2,1H3,(H,26,27)
InChIKeyHZVOBLCELVRMRD-UHFFFAOYSA-N
MW402.92 g/mol
LogP5.31
Rot. Bonds7

About 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid

3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid (PubChem CID 86288659) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid
PubChem CID86288659
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid
SMILESCc1cc(COC23CCC(CCC(=O)O)(CC2)CC3)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H27ClN2O3/c1-16-14-19(25(24-16)18-4-2-17(23)3-5-18)15-28-22-11-8-21(9-12-22,10-13-22)7-6-20(26)27/h2-5,14H,6-13,15H2,1H3,(H,26,27)
InChIKeyHZVOBLCELVRMRD-UHFFFAOYSA-N
XLogP5.31
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.92
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid (CID 86288659) is 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid is Cc1cc(COC23CCC(CCC(=O)O)(CC2)CC3)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid?
The InChIKey is HZVOBLCELVRMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-16-14-19(25(24-16)18-4-2-17(23)3-5-18)15-28-22-11-8-21(9-12-22,10-13-22)7-6-20(26)27/h2-5,14H,6-13,15H2,1H3,(H,26,27).
What are the key properties of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid?
3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid has a molecular weight of 402.92 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid is sourced from PubChem (CID 86288659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).