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

C21H21ClN2O3 — CID 45381668

IUPAC3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid
SMILESCc1cc(COc2ccc(CC(C)C(=O)O)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H21ClN2O3/c1-14(21(25)26)11-16-3-9-20(10-4-16)27-13-19-12-15(2)23-24(19)18-7-5-17(22)6-8-18/h3-10,12,14H,11,13H2,1-2H3,(H,25,26)
InChIKeyMBCWTLIEJQJASJ-UHFFFAOYSA-N
MW384.86 g/mol
LogP4.68
Rot. Bonds7

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

3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 45381668) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid
PubChem CID45381668
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid
SMILESCc1cc(COc2ccc(CC(C)C(=O)O)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H21ClN2O3/c1-14(21(25)26)11-16-3-9-20(10-4-16)27-13-19-12-15(2)23-24(19)18-7-5-17(22)6-8-18/h3-10,12,14H,11,13H2,1-2H3,(H,25,26)
InChIKeyMBCWTLIEJQJASJ-UHFFFAOYSA-N
XLogP4.68
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.68
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]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid (CID 45381668) is 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid is Cc1cc(COc2ccc(CC(C)C(=O)O)cc2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is MBCWTLIEJQJASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-14(21(25)26)11-16-3-9-20(10-4-16)27-13-19-12-15(2)23-24(19)18-7-5-17(22)6-8-18/h3-10,12,14H,11,13H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid?
3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 384.86 g/mol, XLogP of 4.68, 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]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 45381668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).