1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[1-(2-methylphenoxy)ethenyl]pyrazole

C19H14F4N2O — CID 89318852

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[1-(2-methylphenoxy)ethenyl]pyrazole
SMILESC=C(Oc1ccccc1C)c1cnn(-c2cc(C(F)(F)F)ccc2F)c1
InChIInChI=1S/C19H14F4N2O/c1-12-5-3-4-6-18(12)26-13(2)14-10-24-25(11-14)17-9-15(19(21,22)23)7-8-16(17)20/h3-11H,2H2,1H3
InChIKeyCODJQRNLQQOWTA-UHFFFAOYSA-N
MW362.33 g/mol
LogP5.39
Rot. Bonds4

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[1-(2-methylphenoxy)ethenyl]pyrazole

1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[1-(2-methylphenoxy)ethenyl]pyrazole (PubChem CID 89318852) has the molecular formula C19H14F4N2O and a molecular weight of 362.33 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[1-(2-methylphenoxy)ethenyl]pyrazole.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[1-(2-methylphenoxy)ethenyl]pyrazole
PubChem CID89318852
Molecular FormulaC19H14F4N2O
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[1-(2-methylphenoxy)ethenyl]pyrazole
SMILESC=C(Oc1ccccc1C)c1cnn(-c2cc(C(F)(F)F)ccc2F)c1
InChIInChI=1S/C19H14F4N2O/c1-12-5-3-4-6-18(12)26-13(2)14-10-24-25(11-14)17-9-15(19(21,22)23)7-8-16(17)20/h3-11H,2H2,1H3
InChIKeyCODJQRNLQQOWTA-UHFFFAOYSA-N
XLogP5.39
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.33
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[1-(2-methylphenoxy)ethenyl]pyrazole?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[1-(2-methylphenoxy)ethenyl]pyrazole (CID 89318852) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[1-(2-methylphenoxy)ethenyl]pyrazole.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[1-(2-methylphenoxy)ethenyl]pyrazole?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[1-(2-methylphenoxy)ethenyl]pyrazole is C=C(Oc1ccccc1C)c1cnn(-c2cc(C(F)(F)F)ccc2F)c1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[1-(2-methylphenoxy)ethenyl]pyrazole?
The InChIKey is CODJQRNLQQOWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N2O/c1-12-5-3-4-6-18(12)26-13(2)14-10-24-25(11-14)17-9-15(19(21,22)23)7-8-16(17)20/h3-11H,2H2,1H3.
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[1-(2-methylphenoxy)ethenyl]pyrazole?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[1-(2-methylphenoxy)ethenyl]pyrazole has a molecular weight of 362.33 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[1-(2-methylphenoxy)ethenyl]pyrazole is sourced from PubChem (CID 89318852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).