3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]benzoic acid

C21H16F4N2O3 — CID 78043759

IUPAC3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]benzoic acid
SMILESCc1cc(C(F)=Cc2ccc(OC(F)(F)F)cc2)nn1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C21H16F4N2O3/c1-13-9-19(26-27(13)12-15-3-2-4-16(10-15)20(28)29)18(22)11-14-5-7-17(8-6-14)30-21(23,24)25/h2-11H,12H2,1H3,(H,28,29)
InChIKeyIPZJESNUNWYPLQ-UHFFFAOYSA-N
MW420.36 g/mol
LogP5.30
Rot. Bonds6

About 3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]benzoic acid

3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]benzoic acid (PubChem CID 78043759) has the molecular formula C21H16F4N2O3 and a molecular weight of 420.36 g/mol. Its IUPAC name is 3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]benzoic acid
PubChem CID78043759
Molecular FormulaC21H16F4N2O3
Molecular Weight420.36 g/mol
Exact Mass420.11
IUPAC Name3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]benzoic acid
SMILESCc1cc(C(F)=Cc2ccc(OC(F)(F)F)cc2)nn1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C21H16F4N2O3/c1-13-9-19(26-27(13)12-15-3-2-4-16(10-15)20(28)29)18(22)11-14-5-7-17(8-6-14)30-21(23,24)25/h2-11H,12H2,1H3,(H,28,29)
InChIKeyIPZJESNUNWYPLQ-UHFFFAOYSA-N
XLogP5.30
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.36
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]benzoic acid (CID 78043759) is 3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]benzoic acid is Cc1cc(C(F)=Cc2ccc(OC(F)(F)F)cc2)nn1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]benzoic acid?
The InChIKey is IPZJESNUNWYPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O3/c1-13-9-19(26-27(13)12-15-3-2-4-16(10-15)20(28)29)18(22)11-14-5-7-17(8-6-14)30-21(23,24)25/h2-11H,12H2,1H3,(H,28,29).
What are the key properties of 3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]benzoic acid?
3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]benzoic acid has a molecular weight of 420.36 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 78043759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).