3-phenyl-5-[[3-[2-(trifluoromethyl)phenyl]phenoxy]methyl]-1H-pyrazole

C23H17F3N2O — CID 68627254

IUPAC3-phenyl-5-[[3-[2-(trifluoromethyl)phenyl]phenoxy]methyl]-1H-pyrazole
SMILESFC(F)(F)c1ccccc1-c1cccc(OCc2cc(-c3ccccc3)n[nH]2)c1
InChIInChI=1S/C23H17F3N2O/c24-23(25,26)21-12-5-4-11-20(21)17-9-6-10-19(13-17)29-15-18-14-22(28-27-18)16-7-2-1-3-8-16/h1-14H,15H2,(H,27,28)
InChIKeyAUDCPFKUQJAJGN-UHFFFAOYSA-N
MW394.40 g/mol
LogP6.34
Rot. Bonds5

About 3-phenyl-5-[[3-[2-(trifluoromethyl)phenyl]phenoxy]methyl]-1H-pyrazole

3-phenyl-5-[[3-[2-(trifluoromethyl)phenyl]phenoxy]methyl]-1H-pyrazole (PubChem CID 68627254) has the molecular formula C23H17F3N2O and a molecular weight of 394.40 g/mol. Its IUPAC name is 3-phenyl-5-[[3-[2-(trifluoromethyl)phenyl]phenoxy]methyl]-1H-pyrazole.

Molecular Properties

Compound Name3-phenyl-5-[[3-[2-(trifluoromethyl)phenyl]phenoxy]methyl]-1H-pyrazole
PubChem CID68627254
Molecular FormulaC23H17F3N2O
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC Name3-phenyl-5-[[3-[2-(trifluoromethyl)phenyl]phenoxy]methyl]-1H-pyrazole
SMILESFC(F)(F)c1ccccc1-c1cccc(OCc2cc(-c3ccccc3)n[nH]2)c1
InChIInChI=1S/C23H17F3N2O/c24-23(25,26)21-12-5-4-11-20(21)17-9-6-10-19(13-17)29-15-18-14-22(28-27-18)16-7-2-1-3-8-16/h1-14H,15H2,(H,27,28)
InChIKeyAUDCPFKUQJAJGN-UHFFFAOYSA-N
XLogP6.34
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.40
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[[3-[2-(trifluoromethyl)phenyl]phenoxy]methyl]-1H-pyrazole?
The IUPAC name of 3-phenyl-5-[[3-[2-(trifluoromethyl)phenyl]phenoxy]methyl]-1H-pyrazole (CID 68627254) is 3-phenyl-5-[[3-[2-(trifluoromethyl)phenyl]phenoxy]methyl]-1H-pyrazole.
What is the SMILES notation for 3-phenyl-5-[[3-[2-(trifluoromethyl)phenyl]phenoxy]methyl]-1H-pyrazole?
The canonical SMILES for 3-phenyl-5-[[3-[2-(trifluoromethyl)phenyl]phenoxy]methyl]-1H-pyrazole is FC(F)(F)c1ccccc1-c1cccc(OCc2cc(-c3ccccc3)n[nH]2)c1.
What is the InChIKey of 3-phenyl-5-[[3-[2-(trifluoromethyl)phenyl]phenoxy]methyl]-1H-pyrazole?
The InChIKey is AUDCPFKUQJAJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O/c24-23(25,26)21-12-5-4-11-20(21)17-9-6-10-19(13-17)29-15-18-14-22(28-27-18)16-7-2-1-3-8-16/h1-14H,15H2,(H,27,28).
What are the key properties of 3-phenyl-5-[[3-[2-(trifluoromethyl)phenyl]phenoxy]methyl]-1H-pyrazole?
3-phenyl-5-[[3-[2-(trifluoromethyl)phenyl]phenoxy]methyl]-1H-pyrazole has a molecular weight of 394.40 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[[3-[2-(trifluoromethyl)phenyl]phenoxy]methyl]-1H-pyrazole is sourced from PubChem (CID 68627254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).