3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-methylphenyl]-2-methylpropanoic acid

C22H23ClN2O3 — CID 59455493

IUPAC3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-methylphenyl]-2-methylpropanoic acid
SMILESCc1cc(COc2ccc(CC(C)C(=O)O)cc2C)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H23ClN2O3/c1-14-10-17(11-15(2)22(26)27)4-9-21(14)28-13-20-12-16(3)24-25(20)19-7-5-18(23)6-8-19/h4-10,12,15H,11,13H2,1-3H3,(H,26,27)
InChIKeyONHCYCNCAABYCL-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.98
Rot. Bonds7

About 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-methylphenyl]-2-methylpropanoic acid

3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-methylphenyl]-2-methylpropanoic acid (PubChem CID 59455493) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-methylphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-methylphenyl]-2-methylpropanoic acid
PubChem CID59455493
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-methylphenyl]-2-methylpropanoic acid
SMILESCc1cc(COc2ccc(CC(C)C(=O)O)cc2C)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H23ClN2O3/c1-14-10-17(11-15(2)22(26)27)4-9-21(14)28-13-20-12-16(3)24-25(20)19-7-5-18(23)6-8-19/h4-10,12,15H,11,13H2,1-3H3,(H,26,27)
InChIKeyONHCYCNCAABYCL-UHFFFAOYSA-N
XLogP4.98
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-methylphenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-methylphenyl]-2-methylpropanoic acid (CID 59455493) is 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-methylphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-methylphenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-methylphenyl]-2-methylpropanoic acid is Cc1cc(COc2ccc(CC(C)C(=O)O)cc2C)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-methylphenyl]-2-methylpropanoic acid?
The InChIKey is ONHCYCNCAABYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-14-10-17(11-15(2)22(26)27)4-9-21(14)28-13-20-12-16(3)24-25(20)19-7-5-18(23)6-8-19/h4-10,12,15H,11,13H2,1-3H3,(H,26,27).
What are the key properties of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-methylphenyl]-2-methylpropanoic acid?
3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-methylphenyl]-2-methylpropanoic acid has a molecular weight of 398.89 g/mol, XLogP of 4.98, 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]-3-methylphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 59455493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).