5-pyrazin-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C14H9F3N4O — CID 171682403

IUPAC5-pyrazin-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESO=c1cc(-c2cnccn2)[nH]n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N4O/c15-14(16,17)9-2-1-3-10(6-9)21-13(22)7-11(20-21)12-8-18-4-5-19-12/h1-8,20H
InChIKeyFRGDOEXKJOXKDV-UHFFFAOYSA-N
MW306.25 g/mol
LogP2.64
Rot. Bonds2

About 5-pyrazin-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

5-pyrazin-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 171682403) has the molecular formula C14H9F3N4O and a molecular weight of 306.25 g/mol. Its IUPAC name is 5-pyrazin-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-pyrazin-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID171682403
Molecular FormulaC14H9F3N4O
Molecular Weight306.25 g/mol
Exact Mass306.07
IUPAC Name5-pyrazin-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESO=c1cc(-c2cnccn2)[nH]n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N4O/c15-14(16,17)9-2-1-3-10(6-9)21-13(22)7-11(20-21)12-8-18-4-5-19-12/h1-8,20H
InChIKeyFRGDOEXKJOXKDV-UHFFFAOYSA-N
XLogP2.64
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-pyrazin-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-pyrazin-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 171682403) is 5-pyrazin-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-pyrazin-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-pyrazin-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is O=c1cc(-c2cnccn2)[nH]n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-pyrazin-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is FRGDOEXKJOXKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O/c15-14(16,17)9-2-1-3-10(6-9)21-13(22)7-11(20-21)12-8-18-4-5-19-12/h1-8,20H.
What are the key properties of 5-pyrazin-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
5-pyrazin-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 306.25 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrazin-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 171682403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).