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

C20H17F5N2O3 — CID 70901158

IUPAC3-[3,5-difluoro-4-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCC2CC(C(F)(F)F)=NN2c2ccccc2)c(F)c1
InChIInChI=1S/C20H17F5N2O3/c21-15-8-12(6-7-18(28)29)9-16(22)19(15)30-11-14-10-17(20(23,24)25)26-27(14)13-4-2-1-3-5-13/h1-5,8-9,14H,6-7,10-11H2,(H,28,29)
InChIKeyXBCNNOJKPMGWSI-UHFFFAOYSA-N
MW428.36 g/mol
LogP4.56
Rot. Bonds7

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

3-[3,5-difluoro-4-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid (PubChem CID 70901158) has the molecular formula C20H17F5N2O3 and a molecular weight of 428.36 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid
PubChem CID70901158
Molecular FormulaC20H17F5N2O3
Molecular Weight428.36 g/mol
Exact Mass428.12
IUPAC Name3-[3,5-difluoro-4-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCC2CC(C(F)(F)F)=NN2c2ccccc2)c(F)c1
InChIInChI=1S/C20H17F5N2O3/c21-15-8-12(6-7-18(28)29)9-16(22)19(15)30-11-14-10-17(20(23,24)25)26-27(14)13-4-2-1-3-5-13/h1-5,8-9,14H,6-7,10-11H2,(H,28,29)
InChIKeyXBCNNOJKPMGWSI-UHFFFAOYSA-N
XLogP4.56
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid (CID 70901158) is 3-[3,5-difluoro-4-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid is O=C(O)CCc1cc(F)c(OCC2CC(C(F)(F)F)=NN2c2ccccc2)c(F)c1.
What is the InChIKey of 3-[3,5-difluoro-4-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid?
The InChIKey is XBCNNOJKPMGWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N2O3/c21-15-8-12(6-7-18(28)29)9-16(22)19(15)30-11-14-10-17(20(23,24)25)26-27(14)13-4-2-1-3-5-13/h1-5,8-9,14H,6-7,10-11H2,(H,28,29).
What are the key properties of 3-[3,5-difluoro-4-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid?
3-[3,5-difluoro-4-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid has a molecular weight of 428.36 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 70901158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).