3-[4-[[3-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid

C25H27F3N2O3 — CID 58733759

IUPAC3-[4-[[3-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCc2cn(-c3ccc(C(F)(F)F)cc3)nc2C(C)(C)C)ccc1CCC(=O)O
InChIInChI=1S/C25H27F3N2O3/c1-16-13-21(11-5-17(16)6-12-22(31)32)33-15-18-14-30(29-23(18)24(2,3)4)20-9-7-19(8-10-20)25(26,27)28/h5,7-11,13-14H,6,12,15H2,1-4H3,(H,31,32)
InChIKeyNSNKSIAQXYHBDQ-UHFFFAOYSA-N
MW460.50 g/mol
LogP6.09
Rot. Bonds7

About 3-[4-[[3-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid

3-[4-[[3-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid (PubChem CID 58733759) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is 3-[4-[[3-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
PubChem CID58733759
Molecular FormulaC25H27F3N2O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name3-[4-[[3-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCc2cn(-c3ccc(C(F)(F)F)cc3)nc2C(C)(C)C)ccc1CCC(=O)O
InChIInChI=1S/C25H27F3N2O3/c1-16-13-21(11-5-17(16)6-12-22(31)32)33-15-18-14-30(29-23(18)24(2,3)4)20-9-7-19(8-10-20)25(26,27)28/h5,7-11,13-14H,6,12,15H2,1-4H3,(H,31,32)
InChIKeyNSNKSIAQXYHBDQ-UHFFFAOYSA-N
XLogP6.09
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
CID 58733851
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CID 10343520
3-[2-methyl-4-[2-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid
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3-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid;3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
CID 158313027
3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 10127726
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3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
3-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10217421
3-[2-methyl-4-[(2S)-2-[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]propanoic acid
CID 10174336
4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]butan-2-one
CID 20720988
3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid
CID 10127507
3-[2-fluoro-4-[[4-[[3-(4-fluorophenyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]pyrazol-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid (CID 58733759) is 3-[4-[[3-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid is Cc1cc(OCc2cn(-c3ccc(C(F)(F)F)cc3)nc2C(C)(C)C)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[[3-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid?
The InChIKey is NSNKSIAQXYHBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O3/c1-16-13-21(11-5-17(16)6-12-22(31)32)33-15-18-14-30(29-23(18)24(2,3)4)20-9-7-19(8-10-20)25(26,27)28/h5,7-11,13-14H,6,12,15H2,1-4H3,(H,31,32).
What are the key properties of 3-[4-[[3-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid?
3-[4-[[3-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid has a molecular weight of 460.50 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 58733759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).