2-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid

C23H23F3N2O4 — CID 10456308

IUPAC2-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid
SMILESCc1cc(OCC(C)c2cn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C23H23F3N2O4/c1-14-10-19(8-9-21(14)32-13-22(29)30)31-12-15(2)20-11-28(27-16(20)3)18-6-4-17(5-7-18)23(24,25)26/h4-11,15H,12-13H2,1-3H3,(H,29,30)
InChIKeyMIZLNQUPOXJKHP-UHFFFAOYSA-N
MW448.44 g/mol
LogP5.15
Rot. Bonds8

About 2-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid

2-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid (PubChem CID 10456308) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid
PubChem CID10456308
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name2-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid
SMILESCc1cc(OCC(C)c2cn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C23H23F3N2O4/c1-14-10-19(8-9-21(14)32-13-22(29)30)31-12-15(2)20-11-28(27-16(20)3)18-6-4-17(5-7-18)23(24,25)26/h4-11,15H,12-13H2,1-3H3,(H,29,30)
InChIKeyMIZLNQUPOXJKHP-UHFFFAOYSA-N
XLogP5.15
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.44
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic 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-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid (CID 10456308) is 2-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid is Cc1cc(OCC(C)c2cn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid?
The InChIKey is MIZLNQUPOXJKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-14-10-19(8-9-21(14)32-13-22(29)30)31-12-15(2)20-11-28(27-16(20)3)18-6-4-17(5-7-18)23(24,25)26/h4-11,15H,12-13H2,1-3H3,(H,29,30).
What are the key properties of 2-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid?
2-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid has a molecular weight of 448.44 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid is sourced from PubChem (CID 10456308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).