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

C23H21F4N3O2 — CID 45274984

IUPAC6-[5-(4-fluorophenyl)-3-methyl-1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(CCCCC(F)(F)F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H21F4N3O2/c1-14-21(16-6-9-19-18(12-16)28-20(31)13-32-19)22(15-4-7-17(24)8-5-15)30(29-14)11-3-2-10-23(25,26)27/h4-9,12H,2-3,10-11,13H2,1H3,(H,28,31)
InChIKeyLBLHWEDNQRTGPY-UHFFFAOYSA-N
MW447.43 g/mol
LogP5.73
Rot. Bonds6

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

6-[5-(4-fluorophenyl)-3-methyl-1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 45274984) has the molecular formula C23H21F4N3O2 and a molecular weight of 447.43 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-3-methyl-1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-3-methyl-1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID45274984
Molecular FormulaC23H21F4N3O2
Molecular Weight447.43 g/mol
Exact Mass447.16
IUPAC Name6-[5-(4-fluorophenyl)-3-methyl-1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(CCCCC(F)(F)F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H21F4N3O2/c1-14-21(16-6-9-19-18(12-16)28-20(31)13-32-19)22(15-4-7-17(24)8-5-15)30(29-14)11-3-2-10-23(25,26)27/h4-9,12H,2-3,10-11,13H2,1H3,(H,28,31)
InChIKeyLBLHWEDNQRTGPY-UHFFFAOYSA-N
XLogP5.73
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.43
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-3-methyl-1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(4-fluorophenyl)-3-methyl-1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 45274984) is 6-[5-(4-fluorophenyl)-3-methyl-1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-3-methyl-1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(4-fluorophenyl)-3-methyl-1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1nn(CCCCC(F)(F)F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[5-(4-fluorophenyl)-3-methyl-1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is LBLHWEDNQRTGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O2/c1-14-21(16-6-9-19-18(12-16)28-20(31)13-32-19)22(15-4-7-17(24)8-5-15)30(29-14)11-3-2-10-23(25,26)27/h4-9,12H,2-3,10-11,13H2,1H3,(H,28,31).
What are the key properties of 6-[5-(4-fluorophenyl)-3-methyl-1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[5-(4-fluorophenyl)-3-methyl-1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 447.43 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-3-methyl-1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 45274984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).