3-[4-[[2-(4-chlorophenyl)-5-ethyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid

C22H23ClF2N2O3 — CID 70901170

IUPAC3-[4-[[2-(4-chlorophenyl)-5-ethyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCCC1=NN(c2ccc(Cl)cc2)C(COc2c(F)cc(CC(C)C(=O)O)cc2F)C1
InChIInChI=1S/C22H23ClF2N2O3/c1-3-16-11-18(27(26-16)17-6-4-15(23)5-7-17)12-30-21-19(24)9-14(10-20(21)25)8-13(2)22(28)29/h4-7,9-10,13,18H,3,8,11-12H2,1-2H3,(H,28,29)
InChIKeyVYGJPYGQIFIAIC-UHFFFAOYSA-N
MW436.89 g/mol
LogP5.31
Rot. Bonds8

About 3-[4-[[2-(4-chlorophenyl)-5-ethyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid

3-[4-[[2-(4-chlorophenyl)-5-ethyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (PubChem CID 70901170) has the molecular formula C22H23ClF2N2O3 and a molecular weight of 436.89 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenyl)-5-ethyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chlorophenyl)-5-ethyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
PubChem CID70901170
Molecular FormulaC22H23ClF2N2O3
Molecular Weight436.89 g/mol
Exact Mass436.14
IUPAC Name3-[4-[[2-(4-chlorophenyl)-5-ethyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCCC1=NN(c2ccc(Cl)cc2)C(COc2c(F)cc(CC(C)C(=O)O)cc2F)C1
InChIInChI=1S/C22H23ClF2N2O3/c1-3-16-11-18(27(26-16)17-6-4-15(23)5-7-17)12-30-21-19(24)9-14(10-20(21)25)8-13(2)22(28)29/h4-7,9-10,13,18H,3,8,11-12H2,1-2H3,(H,28,29)
InChIKeyVYGJPYGQIFIAIC-UHFFFAOYSA-N
XLogP5.31
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.89
LogP ≤ 55.31
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-((1-(4-Chlorophenyl)-3-methyl-1h-pyrazol-5-yl)methoxy)-3,5-difluorophenyl)-2-methylpropanoic acid
CID 45275358
3-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid
CID 45380739
3-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2,2-dimethylpropanoic acid
CID 45380939
(2S)-3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 45380941
(2R)-3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 45381041
3-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 45381043
3-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-fluoropropanoic acid
CID 45381149
2-[[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]methyl]cyclopropane-1-carboxylic acid
CID 45381487
3-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid
CID 45381752
3-[4-[[1-(4-Chlorophenyl)-3-ethylpyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 45381844
2-(2-(4-((1-(4-chlorophenyl)-3-methyl-1H-pyrazol-5-yl)methoxy)-3,5-difluoro-phenyl)cyclopropyl)acetic acid
CID 45382018

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-ethyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-ethyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (CID 70901170) is 3-[4-[[2-(4-chlorophenyl)-5-ethyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chlorophenyl)-5-ethyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-(4-chlorophenyl)-5-ethyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is CCC1=NN(c2ccc(Cl)cc2)C(COc2c(F)cc(CC(C)C(=O)O)cc2F)C1.
What is the InChIKey of 3-[4-[[2-(4-chlorophenyl)-5-ethyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The InChIKey is VYGJPYGQIFIAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N2O3/c1-3-16-11-18(27(26-16)17-6-4-15(23)5-7-17)12-30-21-19(24)9-14(10-20(21)25)8-13(2)22(28)29/h4-7,9-10,13,18H,3,8,11-12H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[[2-(4-chlorophenyl)-5-ethyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
3-[4-[[2-(4-chlorophenyl)-5-ethyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid has a molecular weight of 436.89 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 3-[4-[[2-(4-chlorophenyl)-5-ethyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 70901170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).