2-methyl-2-[2-methyl-4-[[1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenoxy]propanoic acid

C23H23F3N2O5 — CID 11684105

IUPAC2-methyl-2-[2-methyl-4-[[1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenoxy]propanoic acid
SMILESCc1cc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C23H23F3N2O5/c1-14-11-18(9-10-20(14)33-22(2,3)21(29)30)31-13-16-12-19(28(4)27-16)15-5-7-17(8-6-15)32-23(24,25)26/h5-12H,13H2,1-4H3,(H,29,30)
InChIKeyHKJHNRJLAFKIIN-UHFFFAOYSA-N
MW464.44 g/mol
LogP5.12
Rot. Bonds8

About 2-methyl-2-[2-methyl-4-[[1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[[1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenoxy]propanoic acid (PubChem CID 11684105) has the molecular formula C23H23F3N2O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[[1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[[1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenoxy]propanoic acid
PubChem CID11684105
Molecular FormulaC23H23F3N2O5
Molecular Weight464.44 g/mol
Exact Mass464.16
IUPAC Name2-methyl-2-[2-methyl-4-[[1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenoxy]propanoic acid
SMILESCc1cc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C23H23F3N2O5/c1-14-11-18(9-10-20(14)33-22(2,3)21(29)30)31-13-16-12-19(28(4)27-16)15-5-7-17(8-6-15)32-23(24,25)26/h5-12H,13H2,1-4H3,(H,29,30)
InChIKeyHKJHNRJLAFKIIN-UHFFFAOYSA-N
XLogP5.12
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-2-[2-methyl-4-[[1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[[1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[[1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenoxy]propanoic acid (CID 11684105) is 2-methyl-2-[2-methyl-4-[[1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[[1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[[1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenoxy]propanoic acid is Cc1cc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[[1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenoxy]propanoic acid?
The InChIKey is HKJHNRJLAFKIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O5/c1-14-11-18(9-10-20(14)33-22(2,3)21(29)30)31-13-16-12-19(28(4)27-16)15-5-7-17(8-6-15)32-23(24,25)26/h5-12H,13H2,1-4H3,(H,29,30).
What are the key properties of 2-methyl-2-[2-methyl-4-[[1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[[1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenoxy]propanoic acid has a molecular weight of 464.44 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[[1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenoxy]propanoic acid is sourced from PubChem (CID 11684105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).