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

C19H11F6N3O2 — CID 56925794

IUPAC6-[1-(4-fluorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cc(C(F)(F)C(F)(F)F)nn3-c3ccc(F)cc3)cc2N1
InChIInChI=1S/C19H11F6N3O2/c20-11-2-4-12(5-3-11)28-14(8-16(27-28)18(21,22)19(23,24)25)10-1-6-15-13(7-10)26-17(29)9-30-15/h1-8H,9H2,(H,26,29)
InChIKeyINCSCPIHTYHLON-UHFFFAOYSA-N
MW427.30 g/mol
LogP4.66
Rot. Bonds3

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

6-[1-(4-fluorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 56925794) has the molecular formula C19H11F6N3O2 and a molecular weight of 427.30 g/mol. Its IUPAC name is 6-[1-(4-fluorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(4-fluorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
PubChem CID56925794
Molecular FormulaC19H11F6N3O2
Molecular Weight427.30 g/mol
Exact Mass427.08
IUPAC Name6-[1-(4-fluorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cc(C(F)(F)C(F)(F)F)nn3-c3ccc(F)cc3)cc2N1
InChIInChI=1S/C19H11F6N3O2/c20-11-2-4-12(5-3-11)28-14(8-16(27-28)18(21,22)19(23,24)25)10-1-6-15-13(7-10)26-17(29)9-30-15/h1-8H,9H2,(H,26,29)
InChIKeyINCSCPIHTYHLON-UHFFFAOYSA-N
XLogP4.66
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

6-(1-(4-Fluoro-2-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-1,4-benzoxazin-3(4H)-one
CID 24883012
6-[1-(2,2-Difluoro-3-Hydroxypropyl)-5-(4-Fluorophenyl)-3-Methyl-1h-Pyrazol-4-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 59281403
6-(1-o-Tolyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 24883011
8-Fluoro-6-(1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 24883054
6-(1-(4-Fluoro-2-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-8-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 24883055
6-[5-(4-Fluorophenyl)-1,3-dimethyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 45275745
1-(4-Fluorophenyl)-5-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-1H-pyrazole-3-carbonitrile
CID 56925570
6-(3-Ethyl-1-(4-fluorophenyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925792
6-(1-(4-Fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925793
6-(1-(2-Fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925905
6-(1-(2-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925907
6-(1-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925908

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-fluorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(4-fluorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one (CID 56925794) is 6-[1-(4-fluorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(4-fluorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(4-fluorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3cc(C(F)(F)C(F)(F)F)nn3-c3ccc(F)cc3)cc2N1.
What is the InChIKey of 6-[1-(4-fluorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is INCSCPIHTYHLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6N3O2/c20-11-2-4-12(5-3-11)28-14(8-16(27-28)18(21,22)19(23,24)25)10-1-6-15-13(7-10)26-17(29)9-30-15/h1-8H,9H2,(H,26,29).
What are the key properties of 6-[1-(4-fluorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
6-[1-(4-fluorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 427.30 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-fluorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 56925794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).