1-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrazole

C16H11F3N2O — CID 117229337

IUPAC1-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrazole
SMILESFC(F)(F)c1cccc(Oc2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C16H11F3N2O/c17-16(18,19)12-5-4-8-14(9-12)22-15-10-20-21(11-15)13-6-2-1-3-7-13/h1-11H
InChIKeyYYTKUKPSUNWHPE-UHFFFAOYSA-N
MW304.27 g/mol
LogP4.68
Rot. Bonds3

About 1-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrazole

1-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrazole (PubChem CID 117229337) has the molecular formula C16H11F3N2O and a molecular weight of 304.27 g/mol. Its IUPAC name is 1-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrazole.

Molecular Properties

Compound Name1-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrazole
PubChem CID117229337
Molecular FormulaC16H11F3N2O
Molecular Weight304.27 g/mol
Exact Mass304.08
IUPAC Name1-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrazole
SMILESFC(F)(F)c1cccc(Oc2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C16H11F3N2O/c17-16(18,19)12-5-4-8-14(9-12)22-15-10-20-21(11-15)13-6-2-1-3-7-13/h1-11H
InChIKeyYYTKUKPSUNWHPE-UHFFFAOYSA-N
XLogP4.68
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrazole?
The IUPAC name of 1-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrazole (CID 117229337) is 1-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrazole.
What is the SMILES notation for 1-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrazole?
The canonical SMILES for 1-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrazole is FC(F)(F)c1cccc(Oc2cnn(-c3ccccc3)c2)c1.
What is the InChIKey of 1-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrazole?
The InChIKey is YYTKUKPSUNWHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O/c17-16(18,19)12-5-4-8-14(9-12)22-15-10-20-21(11-15)13-6-2-1-3-7-13/h1-11H.
What are the key properties of 1-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrazole?
1-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrazole has a molecular weight of 304.27 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrazole is sourced from PubChem (CID 117229337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).