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

C24H25F3N2O3 — CID 58733787

IUPAC2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propyl]phenoxy]propanoic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(C)Cc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C24H25F3N2O3/c1-15(13-17-5-11-20(12-6-17)32-23(3,4)22(30)31)21-14-29(28-16(21)2)19-9-7-18(8-10-19)24(25,26)27/h5-12,14-15H,13H2,1-4H3,(H,30,31)
InChIKeyBUUGGSPBEBWKNM-UHFFFAOYSA-N
MW446.47 g/mol
LogP5.79
Rot. Bonds7

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

2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propyl]phenoxy]propanoic acid (PubChem CID 58733787) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propyl]phenoxy]propanoic acid
PubChem CID58733787
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propyl]phenoxy]propanoic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(C)Cc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C24H25F3N2O3/c1-15(13-17-5-11-20(12-6-17)32-23(3,4)22(30)31)21-14-29(28-16(21)2)19-9-7-18(8-10-19)24(25,26)27/h5-12,14-15H,13H2,1-4H3,(H,30,31)
InChIKeyBUUGGSPBEBWKNM-UHFFFAOYSA-N
XLogP5.79
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.79
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]propyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propyl]phenoxy]propanoic acid (CID 58733787) is 2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propyl]phenoxy]propanoic acid is Cc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(C)Cc1ccc(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]propyl]phenoxy]propanoic acid?
The InChIKey is BUUGGSPBEBWKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c1-15(13-17-5-11-20(12-6-17)32-23(3,4)22(30)31)21-14-29(28-16(21)2)19-9-7-18(8-10-19)24(25,26)27/h5-12,14-15H,13H2,1-4H3,(H,30,31).
What are the key properties of 2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propyl]phenoxy]propanoic acid?
2-methyl-2-[4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propyl]phenoxy]propanoic acid has a molecular weight of 446.47 g/mol, XLogP of 5.79, 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]propyl]phenoxy]propanoic acid is sourced from PubChem (CID 58733787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).