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

C22H20ClF3N2O3 — CID 45381492

IUPAC3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid
SMILESCc1cc(COc2ccc(CC(C)C(=O)O)cc2C(F)(F)F)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H20ClF3N2O3/c1-13(21(29)30)9-15-3-8-20(19(11-15)22(24,25)26)31-12-18-10-14(2)27-28(18)17-6-4-16(23)5-7-17/h3-8,10-11,13H,9,12H2,1-2H3,(H,29,30)
InChIKeyZPOKXVSFEKWVEY-UHFFFAOYSA-N
MW452.86 g/mol
LogP5.70
Rot. Bonds7

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

3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid (PubChem CID 45381492) has the molecular formula C22H20ClF3N2O3 and a molecular weight of 452.86 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid
PubChem CID45381492
Molecular FormulaC22H20ClF3N2O3
Molecular Weight452.86 g/mol
Exact Mass452.11
IUPAC Name3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid
SMILESCc1cc(COc2ccc(CC(C)C(=O)O)cc2C(F)(F)F)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H20ClF3N2O3/c1-13(21(29)30)9-15-3-8-20(19(11-15)22(24,25)26)31-12-18-10-14(2)27-28(18)17-6-4-16(23)5-7-17/h3-8,10-11,13H,9,12H2,1-2H3,(H,29,30)
InChIKeyZPOKXVSFEKWVEY-UHFFFAOYSA-N
XLogP5.70
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.86
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
CID 22171092
2-[1-[[4-[[4-Chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071837
3-[4-[[2-(4-Chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455552
4-[2-[1-(4-Chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
CID 71567381
2-[1-[[4-[[4-Chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071751
3-[5-(3,5-Dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid
CID 164621267
7-[2-[5-(4-Chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]heptanoic acid
CID 71567248
3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic Acid
CID 188850
(5Z)-3-[[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]methyl]-5-[tri(propan-2-yl)silylmethylidene]furan-2-one
CID 164674089
US9938222, Example 82
CID 118947415
US10709688, Ligand 10
CID 131974604
US10709688, Ligand 9
CID 131974605

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid (CID 45381492) is 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid is Cc1cc(COc2ccc(CC(C)C(=O)O)cc2C(F)(F)F)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid?
The InChIKey is ZPOKXVSFEKWVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O3/c1-13(21(29)30)9-15-3-8-20(19(11-15)22(24,25)26)31-12-18-10-14(2)27-28(18)17-6-4-16(23)5-7-17/h3-8,10-11,13H,9,12H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid?
3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid has a molecular weight of 452.86 g/mol, XLogP of 5.70, 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-(trifluoromethyl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 45381492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).