2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrazol-4-yl]acetic acid

C23H21F3N2O2 — CID 66707589

IUPAC2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(C=Cc3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C23H21F3N2O2/c1-15-21(13-22(29)30)16(2)28(27-15)14-19-7-5-17(6-8-19)3-4-18-9-11-20(12-10-18)23(24,25)26/h3-12H,13-14H2,1-2H3,(H,29,30)
InChIKeyABLSCNVAYZOKFJ-UHFFFAOYSA-N
MW414.43 g/mol
LogP5.36
Rot. Bonds6

About 2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 66707589) has the molecular formula C23H21F3N2O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID66707589
Molecular FormulaC23H21F3N2O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(C=Cc3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C23H21F3N2O2/c1-15-21(13-22(29)30)16(2)28(27-15)14-19-7-5-17(6-8-19)3-4-18-9-11-20(12-10-18)23(24,25)26/h3-12H,13-14H2,1-2H3,(H,29,30)
InChIKeyABLSCNVAYZOKFJ-UHFFFAOYSA-N
XLogP5.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 66707589) is 2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(C=Cc3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is ABLSCNVAYZOKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O2/c1-15-21(13-22(29)30)16(2)28(27-15)14-19-7-5-17(6-8-19)3-4-18-9-11-20(12-10-18)23(24,25)26/h3-12H,13-14H2,1-2H3,(H,29,30).
What are the key properties of 2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 414.43 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 66707589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).