4-[2-(3-phenylmethoxyphenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole

C20H15F3N2O — CID 59772651

IUPAC4-[2-(3-phenylmethoxyphenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole
SMILESFC(F)(F)Cn1cc(C#Cc2cccc(OCc3ccccc3)c2)cn1
InChIInChI=1S/C20H15F3N2O/c21-20(22,23)15-25-13-18(12-24-25)10-9-16-7-4-8-19(11-16)26-14-17-5-2-1-3-6-17/h1-8,11-13H,14-15H2
InChIKeyDFEPOUYKGLDLAN-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.42
Rot. Bonds4

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

4-[2-(3-phenylmethoxyphenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 59772651) has the molecular formula C20H15F3N2O and a molecular weight of 356.35 g/mol. Its IUPAC name is 4-[2-(3-phenylmethoxyphenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name4-[2-(3-phenylmethoxyphenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID59772651
Molecular FormulaC20H15F3N2O
Molecular Weight356.35 g/mol
Exact Mass356.11
IUPAC Name4-[2-(3-phenylmethoxyphenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole
SMILESFC(F)(F)Cn1cc(C#Cc2cccc(OCc3ccccc3)c2)cn1
InChIInChI=1S/C20H15F3N2O/c21-20(22,23)15-25-13-18(12-24-25)10-9-16-7-4-8-19(11-16)26-14-17-5-2-1-3-6-17/h1-8,11-13H,14-15H2
InChIKeyDFEPOUYKGLDLAN-UHFFFAOYSA-N
XLogP4.42
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-phenylmethoxyphenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 4-[2-(3-phenylmethoxyphenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole (CID 59772651) is 4-[2-(3-phenylmethoxyphenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 4-[2-(3-phenylmethoxyphenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 4-[2-(3-phenylmethoxyphenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole is FC(F)(F)Cn1cc(C#Cc2cccc(OCc3ccccc3)c2)cn1.
What is the InChIKey of 4-[2-(3-phenylmethoxyphenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is DFEPOUYKGLDLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O/c21-20(22,23)15-25-13-18(12-24-25)10-9-16-7-4-8-19(11-16)26-14-17-5-2-1-3-6-17/h1-8,11-13H,14-15H2.
What are the key properties of 4-[2-(3-phenylmethoxyphenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole?
4-[2-(3-phenylmethoxyphenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 356.35 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-phenylmethoxyphenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 59772651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).