3-but-1-en-2-yl-1-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazole

C20H17F3N2 — CID 130286644

IUPAC3-but-1-en-2-yl-1-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazole
SMILESC=C(CC)c1cc(-c2cccc(C(F)(F)F)c2)n(-c2ccccc2)n1
InChIInChI=1S/C20H17F3N2/c1-3-14(2)18-13-19(25(24-18)17-10-5-4-6-11-17)15-8-7-9-16(12-15)20(21,22)23/h4-13H,2-3H2,1H3
InChIKeyDUOYSRLZXVXQLX-UHFFFAOYSA-N
MW342.36 g/mol
LogP5.98
Rot. Bonds4

About 3-but-1-en-2-yl-1-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazole

3-but-1-en-2-yl-1-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazole (PubChem CID 130286644) has the molecular formula C20H17F3N2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-but-1-en-2-yl-1-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name3-but-1-en-2-yl-1-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazole
PubChem CID130286644
Molecular FormulaC20H17F3N2
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name3-but-1-en-2-yl-1-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazole
SMILESC=C(CC)c1cc(-c2cccc(C(F)(F)F)c2)n(-c2ccccc2)n1
InChIInChI=1S/C20H17F3N2/c1-3-14(2)18-13-19(25(24-18)17-10-5-4-6-11-17)15-8-7-9-16(12-15)20(21,22)23/h4-13H,2-3H2,1H3
InChIKeyDUOYSRLZXVXQLX-UHFFFAOYSA-N
XLogP5.98
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.36
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-but-1-en-2-yl-1-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 3-but-1-en-2-yl-1-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazole (CID 130286644) is 3-but-1-en-2-yl-1-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 3-but-1-en-2-yl-1-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 3-but-1-en-2-yl-1-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazole is C=C(CC)c1cc(-c2cccc(C(F)(F)F)c2)n(-c2ccccc2)n1.
What is the InChIKey of 3-but-1-en-2-yl-1-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is DUOYSRLZXVXQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2/c1-3-14(2)18-13-19(25(24-18)17-10-5-4-6-11-17)15-8-7-9-16(12-15)20(21,22)23/h4-13H,2-3H2,1H3.
What are the key properties of 3-but-1-en-2-yl-1-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazole?
3-but-1-en-2-yl-1-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 342.36 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-en-2-yl-1-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 130286644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).