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

C20H16F3N3O2 — CID 59281267

IUPAC6-[1-(2,2-difluoroethyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(CC(F)F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H16F3N3O2/c1-11-19(13-4-7-16-15(8-13)24-18(27)10-28-16)20(26(25-11)9-17(22)23)12-2-5-14(21)6-3-12/h2-8,17H,9-10H2,1H3,(H,24,27)
InChIKeyXCBZARBEQYVNGR-UHFFFAOYSA-N
MW387.36 g/mol
LogP4.26
Rot. Bonds4

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

6-[1-(2,2-difluoroethyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59281267) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 6-[1-(2,2-difluoroethyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(2,2-difluoroethyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59281267
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name6-[1-(2,2-difluoroethyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(CC(F)F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H16F3N3O2/c1-11-19(13-4-7-16-15(8-13)24-18(27)10-28-16)20(26(25-11)9-17(22)23)12-2-5-14(21)6-3-12/h2-8,17H,9-10H2,1H3,(H,24,27)
InChIKeyXCBZARBEQYVNGR-UHFFFAOYSA-N
XLogP4.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,2-difluoroethyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(2,2-difluoroethyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 59281267) is 6-[1-(2,2-difluoroethyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(2,2-difluoroethyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(2,2-difluoroethyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1nn(CC(F)F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[1-(2,2-difluoroethyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is XCBZARBEQYVNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-11-19(13-4-7-16-15(8-13)24-18(27)10-28-16)20(26(25-11)9-17(22)23)12-2-5-14(21)6-3-12/h2-8,17H,9-10H2,1H3,(H,24,27).
What are the key properties of 6-[1-(2,2-difluoroethyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[1-(2,2-difluoroethyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 387.36 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,2-difluoroethyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59281267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).