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

C23H23F3N2O3 — CID 58733870

IUPAC2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]phenoxy]propanoic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)cc1CCc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C23H23F3N2O3/c1-15-17(14-28(27-15)19-10-8-18(9-11-19)23(24,25)26)7-4-16-5-12-20(13-6-16)31-22(2,3)21(29)30/h5-6,8-14H,4,7H2,1-3H3,(H,29,30)
InChIKeyMFHJSCMMKMQZMC-UHFFFAOYSA-N
MW432.44 g/mol
LogP5.23
Rot. Bonds7

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

2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]phenoxy]propanoic acid (PubChem CID 58733870) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]phenoxy]propanoic acid
PubChem CID58733870
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]phenoxy]propanoic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)cc1CCc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C23H23F3N2O3/c1-15-17(14-28(27-15)19-10-8-18(9-11-19)23(24,25)26)7-4-16-5-12-20(13-6-16)31-22(2,3)21(29)30/h5-6,8-14H,4,7H2,1-3H3,(H,29,30)
InChIKeyMFHJSCMMKMQZMC-UHFFFAOYSA-N
XLogP5.23
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.44
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]phenoxy]propanoic acid (CID 58733870) is 2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]phenoxy]propanoic acid is Cc1nn(-c2ccc(C(F)(F)F)cc2)cc1CCc1ccc(OC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]phenoxy]propanoic acid?
The InChIKey is MFHJSCMMKMQZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-15-17(14-28(27-15)19-10-8-18(9-11-19)23(24,25)26)7-4-16-5-12-20(13-6-16)31-22(2,3)21(29)30/h5-6,8-14H,4,7H2,1-3H3,(H,29,30).
What are the key properties of 2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]phenoxy]propanoic acid?
2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]phenoxy]propanoic acid has a molecular weight of 432.44 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]phenoxy]propanoic acid is sourced from PubChem (CID 58733870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).