4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid

C22H27ClN2O3 — CID 86300937

IUPAC4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid
SMILESCc1cc(COC23CCC(CCCC(=O)O)(CC2)C3)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H27ClN2O3/c1-16-13-19(25(24-16)18-6-4-17(23)5-7-18)14-28-22-11-9-21(15-22,10-12-22)8-2-3-20(26)27/h4-7,13H,2-3,8-12,14-15H2,1H3,(H,26,27)
InChIKeyUVSAHZUOTZYIDZ-UHFFFAOYSA-N
MW402.92 g/mol
LogP5.31
Rot. Bonds8

About 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid

4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid (PubChem CID 86300937) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid
PubChem CID86300937
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid
SMILESCc1cc(COC23CCC(CCCC(=O)O)(CC2)C3)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H27ClN2O3/c1-16-13-19(25(24-16)18-6-4-17(23)5-7-18)14-28-22-11-9-21(15-22,10-12-22)8-2-3-20(26)27/h4-7,13H,2-3,8-12,14-15H2,1H3,(H,26,27)
InChIKeyUVSAHZUOTZYIDZ-UHFFFAOYSA-N
XLogP5.31
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid with MolForge

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Related Compounds

US10214492, Example 1
CID 134602849
3-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2,2-dimethylpropanoic acid
CID 45380939
4-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid
CID 45381263
5-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylpentanoic acid
CID 45381265
3-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid
CID 45381668
3-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid
CID 59455512
4-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-2-methylbutanoic acid
CID 59455515
4-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]butanoic acid
CID 59455534
3-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid
CID 86288659
1-[[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methoxy]cyclopentane-1-carboxylic acid
CID 89907473
4-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanal
CID 144727380
3-[6-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-tricyclo[4.2.0.01,3]octanyl]propanoic acid
CID 163759181

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid (CID 86300937) is 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid is Cc1cc(COC23CCC(CCCC(=O)O)(CC2)C3)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid?
The InChIKey is UVSAHZUOTZYIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-16-13-19(25(24-16)18-6-4-17(23)5-7-18)14-28-22-11-9-21(15-22,10-12-22)8-2-3-20(26)27/h4-7,13H,2-3,8-12,14-15H2,1H3,(H,26,27).
What are the key properties of 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid?
4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid has a molecular weight of 402.92 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid is sourced from PubChem (CID 86300937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).