6-[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6,7-dihydro-4H-1,4-benzoxazin-3-one

C18H12F5N3O2 — CID 70315517

IUPAC6-[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6,7-dihydro-4H-1,4-benzoxazin-3-one
SMILESO=C1COC2=CCC(c3cc(C(F)(F)F)nn3-c3ccc(F)cc3F)C=C2N1
InChIInChI=1S/C18H12F5N3O2/c19-10-2-3-13(11(20)6-10)26-14(7-16(25-26)18(21,22)23)9-1-4-15-12(5-9)24-17(27)8-28-15/h2-7,9H,1,8H2,(H,24,27)
InChIKeyFTBAVJZQPJOOGS-UHFFFAOYSA-N
MW397.30 g/mol
LogP3.57
Rot. Bonds2

About 6-[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6,7-dihydro-4H-1,4-benzoxazin-3-one

6-[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6,7-dihydro-4H-1,4-benzoxazin-3-one (PubChem CID 70315517) has the molecular formula C18H12F5N3O2 and a molecular weight of 397.30 g/mol. Its IUPAC name is 6-[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6,7-dihydro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6,7-dihydro-4H-1,4-benzoxazin-3-one
PubChem CID70315517
Molecular FormulaC18H12F5N3O2
Molecular Weight397.30 g/mol
Exact Mass397.08
IUPAC Name6-[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6,7-dihydro-4H-1,4-benzoxazin-3-one
SMILESO=C1COC2=CCC(c3cc(C(F)(F)F)nn3-c3ccc(F)cc3F)C=C2N1
InChIInChI=1S/C18H12F5N3O2/c19-10-2-3-13(11(20)6-10)26-14(7-16(25-26)18(21,22)23)9-1-4-15-12(5-9)24-17(27)8-28-15/h2-7,9H,1,8H2,(H,24,27)
InChIKeyFTBAVJZQPJOOGS-UHFFFAOYSA-N
XLogP3.57
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6,7-dihydro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6,7-dihydro-4H-1,4-benzoxazin-3-one (CID 70315517) is 6-[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6,7-dihydro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6,7-dihydro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6,7-dihydro-4H-1,4-benzoxazin-3-one is O=C1COC2=CCC(c3cc(C(F)(F)F)nn3-c3ccc(F)cc3F)C=C2N1.
What is the InChIKey of 6-[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6,7-dihydro-4H-1,4-benzoxazin-3-one?
The InChIKey is FTBAVJZQPJOOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N3O2/c19-10-2-3-13(11(20)6-10)26-14(7-16(25-26)18(21,22)23)9-1-4-15-12(5-9)24-17(27)8-28-15/h2-7,9H,1,8H2,(H,24,27).
What are the key properties of 6-[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6,7-dihydro-4H-1,4-benzoxazin-3-one?
6-[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6,7-dihydro-4H-1,4-benzoxazin-3-one has a molecular weight of 397.30 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6,7-dihydro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 70315517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).