4-(3-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole

C18H15F3N2O — CID 67570246

IUPAC4-(3-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESFC(F)(F)Cn1cc(-c2cccc(OCc3ccccc3)c2)cn1
InChIInChI=1S/C18H15F3N2O/c19-18(20,21)13-23-11-16(10-22-23)15-7-4-8-17(9-15)24-12-14-5-2-1-3-6-14/h1-11H,12-13H2
InChIKeyGTRHSRWZLOCHTB-UHFFFAOYSA-N
MW332.33 g/mol
LogP4.69
Rot. Bonds5

About 4-(3-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole

4-(3-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 67570246) has the molecular formula C18H15F3N2O and a molecular weight of 332.33 g/mol. Its IUPAC name is 4-(3-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name4-(3-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID67570246
Molecular FormulaC18H15F3N2O
Molecular Weight332.33 g/mol
Exact Mass332.11
IUPAC Name4-(3-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESFC(F)(F)Cn1cc(-c2cccc(OCc3ccccc3)c2)cn1
InChIInChI=1S/C18H15F3N2O/c19-18(20,21)13-23-11-16(10-22-23)15-7-4-8-17(9-15)24-12-14-5-2-1-3-6-14/h1-11H,12-13H2
InChIKeyGTRHSRWZLOCHTB-UHFFFAOYSA-N
XLogP4.69
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 4-(3-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole (CID 67570246) is 4-(3-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 4-(3-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 4-(3-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole is FC(F)(F)Cn1cc(-c2cccc(OCc3ccccc3)c2)cn1.
What is the InChIKey of 4-(3-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is GTRHSRWZLOCHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O/c19-18(20,21)13-23-11-16(10-22-23)15-7-4-8-17(9-15)24-12-14-5-2-1-3-6-14/h1-11H,12-13H2.
What are the key properties of 4-(3-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole?
4-(3-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 332.33 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 67570246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).