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

C22H22ClF3N2O3 — CID 70901210

IUPAC3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid
SMILESCC1=NN(c2ccc(Cl)cc2)C(COc2ccc(CC(C)C(=O)O)cc2C(F)(F)F)C1
InChIInChI=1S/C22H22ClF3N2O3/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/h3-8,11,13,18H,9-10,12H2,1-2H3,(H,29,30)
InChIKeyOCAFQCROJZLWDA-UHFFFAOYSA-N
MW454.88 g/mol
LogP5.66
Rot. Bonds7

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

3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid (PubChem CID 70901210) has the molecular formula C22H22ClF3N2O3 and a molecular weight of 454.88 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid
PubChem CID70901210
Molecular FormulaC22H22ClF3N2O3
Molecular Weight454.88 g/mol
Exact Mass454.13
IUPAC Name3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid
SMILESCC1=NN(c2ccc(Cl)cc2)C(COc2ccc(CC(C)C(=O)O)cc2C(F)(F)F)C1
InChIInChI=1S/C22H22ClF3N2O3/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/h3-8,11,13,18H,9-10,12H2,1-2H3,(H,29,30)
InChIKeyOCAFQCROJZLWDA-UHFFFAOYSA-N
XLogP5.66
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.88
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,4S)-2-[4-[1-(4-chlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151279
3-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid
CID 45381492
3-[3,5-Difluoro-4-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid
CID 70901158
3-[3,5-Difluoro-4-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid
CID 70901159
3-[4-[[2-(4-Butylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 70901165
3-[4-[[2-(4-Ethylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 70901167
3-[4-[[2-(3-Chloro-4-methylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 70901168
3-[4-[[2-(4-Chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid
CID 70901169
3-[4-[[2-(4-Chlorophenyl)-5-ethyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 70901170
3-[3,5-Difluoro-4-[[5-methyl-2-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid
CID 70901193
(2S)-3-[4-[[2-(4-ethylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 70901194
3-[4-[[2-(3-Chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 70901195

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid (CID 70901210) is 3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid is CC1=NN(c2ccc(Cl)cc2)C(COc2ccc(CC(C)C(=O)O)cc2C(F)(F)F)C1.
What is the InChIKey of 3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid?
The InChIKey is OCAFQCROJZLWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O3/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/h3-8,11,13,18H,9-10,12H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid?
3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid has a molecular weight of 454.88 g/mol, XLogP of 5.66, 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-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 70901210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).