3-[6-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-tricyclo[4.2.0.01,3]octanyl]propanoic acid

C22H25ClN2O3 — CID 163759181

IUPAC3-[6-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-tricyclo[4.2.0.01,3]octanyl]propanoic acid
SMILESCc1cc(COC23CCC4(CCC(=O)O)CC42CC3)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H25ClN2O3/c1-15-12-18(25(24-15)17-4-2-16(23)3-5-17)13-28-22-10-8-20(7-6-19(26)27)14-21(20,22)9-11-22/h2-5,12H,6-11,13-14H2,1H3,(H,26,27)
InChIKeyLWRLOORBOQGNFN-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.92
Rot. Bonds7

About 3-[6-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-tricyclo[4.2.0.01,3]octanyl]propanoic acid

3-[6-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-tricyclo[4.2.0.01,3]octanyl]propanoic acid (PubChem CID 163759181) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 3-[6-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-tricyclo[4.2.0.01,3]octanyl]propanoic acid.

Molecular Properties

Compound Name3-[6-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-tricyclo[4.2.0.01,3]octanyl]propanoic acid
PubChem CID163759181
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name3-[6-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-tricyclo[4.2.0.01,3]octanyl]propanoic acid
SMILESCc1cc(COC23CCC4(CCC(=O)O)CC42CC3)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H25ClN2O3/c1-15-12-18(25(24-15)17-4-2-16(23)3-5-17)13-28-22-10-8-20(7-6-19(26)27)14-21(20,22)9-11-22/h2-5,12H,6-11,13-14H2,1H3,(H,26,27)
InChIKeyLWRLOORBOQGNFN-UHFFFAOYSA-N
XLogP4.92
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[6-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-tricyclo[4.2.0.01,3]octanyl]propanoic acid with MolForge

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Related Compounds

US9518000, Example 1
CID 86300937
3-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid
CID 86288659
4-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanal
CID 144727380

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-tricyclo[4.2.0.01,3]octanyl]propanoic acid?
The IUPAC name of 3-[6-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-tricyclo[4.2.0.01,3]octanyl]propanoic acid (CID 163759181) is 3-[6-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-tricyclo[4.2.0.01,3]octanyl]propanoic acid.
What is the SMILES notation for 3-[6-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-tricyclo[4.2.0.01,3]octanyl]propanoic acid?
The canonical SMILES for 3-[6-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-tricyclo[4.2.0.01,3]octanyl]propanoic acid is Cc1cc(COC23CCC4(CCC(=O)O)CC42CC3)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[6-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-tricyclo[4.2.0.01,3]octanyl]propanoic acid?
The InChIKey is LWRLOORBOQGNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-15-12-18(25(24-15)17-4-2-16(23)3-5-17)13-28-22-10-8-20(7-6-19(26)27)14-21(20,22)9-11-22/h2-5,12H,6-11,13-14H2,1H3,(H,26,27).
What are the key properties of 3-[6-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-tricyclo[4.2.0.01,3]octanyl]propanoic acid?
3-[6-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-tricyclo[4.2.0.01,3]octanyl]propanoic acid has a molecular weight of 400.91 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-tricyclo[4.2.0.01,3]octanyl]propanoic acid is sourced from PubChem (CID 163759181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).