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

C21H22ClFN2O3 — CID 70901169

IUPAC3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid
SMILESCC1=NN(c2ccc(Cl)cc2)C(COc2ccc(CC(C)C(=O)O)cc2F)C1
InChIInChI=1S/C21H22ClFN2O3/c1-13(21(26)27)9-15-3-8-20(19(23)11-15)28-12-18-10-14(2)24-25(18)17-6-4-16(22)5-7-17/h3-8,11,13,18H,9-10,12H2,1-2H3,(H,26,27)
InChIKeyUDUJVWQWTDPGLG-UHFFFAOYSA-N
MW404.87 g/mol
LogP4.78
Rot. Bonds7

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

3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid (PubChem CID 70901169) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid
PubChem CID70901169
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Name3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid
SMILESCC1=NN(c2ccc(Cl)cc2)C(COc2ccc(CC(C)C(=O)O)cc2F)C1
InChIInChI=1S/C21H22ClFN2O3/c1-13(21(26)27)9-15-3-8-20(19(23)11-15)28-12-18-10-14(2)24-25(18)17-6-4-16(22)5-7-17/h3-8,11,13,18H,9-10,12H2,1-2H3,(H,26,27)
InChIKeyUDUJVWQWTDPGLG-UHFFFAOYSA-N
XLogP4.78
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 54.78
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
(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-fluorophenyl]-2-methylpropanoic acid
CID 45381752
3-[4-[[1-(4-Chlorophenyl)-3-ethylpyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 45381844
3-[4-[[2-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 59455513
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-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 70901166

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid (CID 70901169) is 3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid is CC1=NN(c2ccc(Cl)cc2)C(COc2ccc(CC(C)C(=O)O)cc2F)C1.
What is the InChIKey of 3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid?
The InChIKey is UDUJVWQWTDPGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c1-13(21(26)27)9-15-3-8-20(19(23)11-15)28-12-18-10-14(2)24-25(18)17-6-4-16(22)5-7-17/h3-8,11,13,18H,9-10,12H2,1-2H3,(H,26,27).
What are the key properties of 3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid?
3-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid has a molecular weight of 404.87 g/mol, XLogP of 4.78, 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-fluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 70901169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).