6-[1-benzyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one

C25H20FN3O2 — CID 59281541

IUPAC6-[1-benzyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(Cc2ccccc2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C25H20FN3O2/c1-16-24(19-9-12-22-21(13-19)27-23(30)15-31-22)25(18-7-10-20(26)11-8-18)29(28-16)14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,27,30)
InChIKeyYBDHLGOMHTXGJP-UHFFFAOYSA-N
MW413.45 g/mol
LogP5.04
Rot. Bonds4

About 6-[1-benzyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[1-benzyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59281541) has the molecular formula C25H20FN3O2 and a molecular weight of 413.45 g/mol. Its IUPAC name is 6-[1-benzyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-benzyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59281541
Molecular FormulaC25H20FN3O2
Molecular Weight413.45 g/mol
Exact Mass413.15
IUPAC Name6-[1-benzyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(Cc2ccccc2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C25H20FN3O2/c1-16-24(19-9-12-22-21(13-19)27-23(30)15-31-22)25(18-7-10-20(26)11-8-18)29(28-16)14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,27,30)
InChIKeyYBDHLGOMHTXGJP-UHFFFAOYSA-N
XLogP5.04
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.45
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-benzyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-benzyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 59281541) is 6-[1-benzyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-benzyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-benzyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1nn(Cc2ccccc2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[1-benzyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is YBDHLGOMHTXGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O2/c1-16-24(19-9-12-22-21(13-19)27-23(30)15-31-22)25(18-7-10-20(26)11-8-18)29(28-16)14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,27,30).
What are the key properties of 6-[1-benzyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[1-benzyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 413.45 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-benzyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59281541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).