3-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid

C25H26ClF3N2O3 — CID 58733851

IUPAC3-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCc2c(C(C)(C)C)nn(-c3ccc(C(F)(F)F)cc3)c2Cl)ccc1CCC(=O)O
InChIInChI=1S/C25H26ClF3N2O3/c1-15-13-19(11-5-16(15)6-12-21(32)33)34-14-20-22(24(2,3)4)30-31(23(20)26)18-9-7-17(8-10-18)25(27,28)29/h5,7-11,13H,6,12,14H2,1-4H3,(H,32,33)
InChIKeyVEVRVBLDOUHDBE-UHFFFAOYSA-N
MW494.94 g/mol
LogP6.75
Rot. Bonds7

About 3-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid

3-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid (PubChem CID 58733851) has the molecular formula C25H26ClF3N2O3 and a molecular weight of 494.94 g/mol. Its IUPAC name is 3-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
PubChem CID58733851
Molecular FormulaC25H26ClF3N2O3
Molecular Weight494.94 g/mol
Exact Mass494.16
IUPAC Name3-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCc2c(C(C)(C)C)nn(-c3ccc(C(F)(F)F)cc3)c2Cl)ccc1CCC(=O)O
InChIInChI=1S/C25H26ClF3N2O3/c1-15-13-19(11-5-16(15)6-12-21(32)33)34-14-20-22(24(2,3)4)30-31(23(20)26)18-9-7-17(8-10-18)25(27,28)29/h5,7-11,13H,6,12,14H2,1-4H3,(H,32,33)
InChIKeyVEVRVBLDOUHDBE-UHFFFAOYSA-N
XLogP6.75
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.94
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[3-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
CID 58733759
2-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 58733811
3-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid
CID 10343520
3-[2-methyl-4-[2-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid
CID 142922969
3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 10127726
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-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10217421
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
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
2-methyl-2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]methoxy]phenoxy]propanoic acid
CID 11317706
3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid
CID 10127507

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid (CID 58733851) is 3-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid is Cc1cc(OCc2c(C(C)(C)C)nn(-c3ccc(C(F)(F)F)cc3)c2Cl)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid?
The InChIKey is VEVRVBLDOUHDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N2O3/c1-15-13-19(11-5-16(15)6-12-21(32)33)34-14-20-22(24(2,3)4)30-31(23(20)26)18-9-7-17(8-10-18)25(27,28)29/h5,7-11,13H,6,12,14H2,1-4H3,(H,32,33).
What are the key properties of 3-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid?
3-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid has a molecular weight of 494.94 g/mol, XLogP of 6.75, 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-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 58733851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).