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

C20H16ClF5N2O3 — CID 89082335

IUPAC3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCC2CC(C(F)(F)F)=NN2c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C20H16ClF5N2O3/c21-12-2-4-13(5-3-12)28-14(9-17(27-28)20(24,25)26)10-31-19-15(22)7-11(8-16(19)23)1-6-18(29)30/h2-5,7-8,14H,1,6,9-10H2,(H,29,30)
InChIKeyZQMWKUDYTSCPQH-UHFFFAOYSA-N
MW462.80 g/mol
LogP5.21
Rot. Bonds7

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

3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid (PubChem CID 89082335) has the molecular formula C20H16ClF5N2O3 and a molecular weight of 462.80 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid
PubChem CID89082335
Molecular FormulaC20H16ClF5N2O3
Molecular Weight462.80 g/mol
Exact Mass462.08
IUPAC Name3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCC2CC(C(F)(F)F)=NN2c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C20H16ClF5N2O3/c21-12-2-4-13(5-3-12)28-14(9-17(27-28)20(24,25)26)10-31-19-15(22)7-11(8-16(19)23)1-6-18(29)30/h2-5,7-8,14H,1,6,9-10H2,(H,29,30)
InChIKeyZQMWKUDYTSCPQH-UHFFFAOYSA-N
XLogP5.21
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.80
LogP ≤ 55.21
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]-3,5-difluorophenyl]propanoic acid
CID 45381043
3-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-fluoropropanoic acid
CID 45381149
3-[4-[[2-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2,2-difluoropropanoic acid
CID 45381150
3-[4-[[2-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 45381151
3-[4-[[2-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 59455513
3-[3,5-Difluoro-4-[(3-phenyl-4,5-dihydrotriazol-4-yl)methoxy]phenyl]propanoic acid
CID 70901157
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid (CID 89082335) is 3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid is O=C(O)CCc1cc(F)c(OCC2CC(C(F)(F)F)=NN2c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The InChIKey is ZQMWKUDYTSCPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF5N2O3/c21-12-2-4-13(5-3-12)28-14(9-17(27-28)20(24,25)26)10-31-19-15(22)7-11(8-16(19)23)1-6-18(29)30/h2-5,7-8,14H,1,6,9-10H2,(H,29,30).
What are the key properties of 3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid has a molecular weight of 462.80 g/mol, XLogP of 5.21, 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-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 89082335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).