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

C21H18ClF5N2O3 — CID 89082313

IUPAC3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1cc(F)c(OCC2CC(C(F)(F)F)=NN2c2ccc(Cl)cc2)c(F)c1)C(=O)O
InChIInChI=1S/C21H18ClF5N2O3/c1-11(20(30)31)6-12-7-16(23)19(17(24)8-12)32-10-15-9-18(21(25,26)27)28-29(15)14-4-2-13(22)3-5-14/h2-5,7-8,11,15H,6,9-10H2,1H3,(H,30,31)
InChIKeyXAHWTWYLSOSOKQ-UHFFFAOYSA-N
MW476.83 g/mol
LogP5.46
Rot. Bonds7

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

3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (PubChem CID 89082313) has the molecular formula C21H18ClF5N2O3 and a molecular weight of 476.83 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
PubChem CID89082313
Molecular FormulaC21H18ClF5N2O3
Molecular Weight476.83 g/mol
Exact Mass476.09
IUPAC Name3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1cc(F)c(OCC2CC(C(F)(F)F)=NN2c2ccc(Cl)cc2)c(F)c1)C(=O)O
InChIInChI=1S/C21H18ClF5N2O3/c1-11(20(30)31)6-12-7-16(23)19(17(24)8-12)32-10-15-9-18(21(25,26)27)28-29(15)14-4-2-13(22)3-5-14/h2-5,7-8,11,15H,6,9-10H2,1H3,(H,30,31)
InChIKeyXAHWTWYLSOSOKQ-UHFFFAOYSA-N
XLogP5.46
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.83
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (CID 89082313) is 3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is CC(Cc1cc(F)c(OCC2CC(C(F)(F)F)=NN2c2ccc(Cl)cc2)c(F)c1)C(=O)O.
What is the InChIKey of 3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The InChIKey is XAHWTWYLSOSOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF5N2O3/c1-11(20(30)31)6-12-7-16(23)19(17(24)8-12)32-10-15-9-18(21(25,26)27)28-29(15)14-4-2-13(22)3-5-14/h2-5,7-8,11,15H,6,9-10H2,1H3,(H,30,31).
What are the key properties of 3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
3-[4-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid has a molecular weight of 476.83 g/mol, XLogP of 5.46, 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]-2-methylpropanoic acid is sourced from PubChem (CID 89082313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).