6-[5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one

C19H13F4N3O2 — CID 59281269

IUPAC6-[5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cnn(CC(F)(F)F)c3-c3ccc(F)cc3)cc2N1
InChIInChI=1S/C19H13F4N3O2/c20-13-4-1-11(2-5-13)18-14(8-24-26(18)10-19(21,22)23)12-3-6-16-15(7-12)25-17(27)9-28-16/h1-8H,9-10H2,(H,25,27)
InChIKeyZOIGMZBXUBLYTO-UHFFFAOYSA-N
MW391.32 g/mol
LogP4.25
Rot. Bonds3

About 6-[5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59281269) has the molecular formula C19H13F4N3O2 and a molecular weight of 391.32 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59281269
Molecular FormulaC19H13F4N3O2
Molecular Weight391.32 g/mol
Exact Mass391.09
IUPAC Name6-[5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cnn(CC(F)(F)F)c3-c3ccc(F)cc3)cc2N1
InChIInChI=1S/C19H13F4N3O2/c20-13-4-1-11(2-5-13)18-14(8-24-26(18)10-19(21,22)23)12-3-6-16-15(7-12)25-17(27)9-28-16/h1-8H,9-10H2,(H,25,27)
InChIKeyZOIGMZBXUBLYTO-UHFFFAOYSA-N
XLogP4.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281268
tris[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] phosphate
CID 87534836
2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]acetamide
CID 59281519
6-[5-(4-fluorophenyl)-3-methyl-1-[2-(methylaminosulfanyl)ethyl]pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 89084425
6-[5-(4-fluorophenyl)-3-methyl-1-(3-oxopentyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281511
6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281314
6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfonyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281376
5-chloro-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 45275097
N-[3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl]acetamide
CID 59281486
6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23959439
6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one
CID 84679492
6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one
CID 10042614

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 59281269) is 6-[5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3cnn(CC(F)(F)F)c3-c3ccc(F)cc3)cc2N1.
What is the InChIKey of 6-[5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ZOIGMZBXUBLYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N3O2/c20-13-4-1-11(2-5-13)18-14(8-24-26(18)10-19(21,22)23)12-3-6-16-15(7-12)25-17(27)9-28-16/h1-8H,9-10H2,(H,25,27).
What are the key properties of 6-[5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 391.32 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59281269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).