6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-1,4-benzoxazin-3-one

C20H15F4N3O2 — CID 24883055

IUPAC6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1cc(C)c2c(c1)NC(=O)CO2
InChIInChI=1S/C20H15F4N3O2/c1-10-6-13(21)3-4-15(10)27-16(8-17(26-27)20(22,23)24)12-5-11(2)19-14(7-12)25-18(28)9-29-19/h3-8H,9H2,1-2H3,(H,25,28)
InChIKeyFDFMYVGKENHMGM-UHFFFAOYSA-N
MW405.35 g/mol
LogP4.64
Rot. Bonds2

About 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-1,4-benzoxazin-3-one

6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 24883055) has the molecular formula C20H15F4N3O2 and a molecular weight of 405.35 g/mol. Its IUPAC name is 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-1,4-benzoxazin-3-one
PubChem CID24883055
Molecular FormulaC20H15F4N3O2
Molecular Weight405.35 g/mol
Exact Mass405.11
IUPAC Name6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1cc(C)c2c(c1)NC(=O)CO2
InChIInChI=1S/C20H15F4N3O2/c1-10-6-13(21)3-4-15(10)27-16(8-17(26-27)20(22,23)24)12-5-11(2)19-14(7-12)25-18(28)9-29-19/h3-8H,9H2,1-2H3,(H,25,28)
InChIKeyFDFMYVGKENHMGM-UHFFFAOYSA-N
XLogP4.64
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-1,4-benzoxazin-3-one (CID 24883055) is 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-1,4-benzoxazin-3-one is Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1cc(C)c2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is FDFMYVGKENHMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O2/c1-10-6-13(21)3-4-15(10)27-16(8-17(26-27)20(22,23)24)12-5-11(2)19-14(7-12)25-18(28)9-29-19/h3-8H,9H2,1-2H3,(H,25,28).
What are the key properties of 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-1,4-benzoxazin-3-one?
6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 405.35 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 24883055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).