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

C22H20F3N3O2 — CID 59281412

IUPAC6-[1-(3,3-difluorobutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(CCC(C)(F)F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H20F3N3O2/c1-13-20(15-5-8-18-17(11-15)26-19(29)12-30-18)21(14-3-6-16(23)7-4-14)28(27-13)10-9-22(2,24)25/h3-8,11H,9-10,12H2,1-2H3,(H,26,29)
InChIKeyAXLNGHICNRTHMP-UHFFFAOYSA-N
MW415.42 g/mol
LogP5.04
Rot. Bonds5

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

6-[1-(3,3-difluorobutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59281412) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 6-[1-(3,3-difluorobutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(3,3-difluorobutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59281412
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name6-[1-(3,3-difluorobutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(CCC(C)(F)F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H20F3N3O2/c1-13-20(15-5-8-18-17(11-15)26-19(29)12-30-18)21(14-3-6-16(23)7-4-14)28(27-13)10-9-22(2,24)25/h3-8,11H,9-10,12H2,1-2H3,(H,26,29)
InChIKeyAXLNGHICNRTHMP-UHFFFAOYSA-N
XLogP5.04
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
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-(3,3-difluorobutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(3,3-difluorobutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 59281412) is 6-[1-(3,3-difluorobutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(3,3-difluorobutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(3,3-difluorobutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1nn(CCC(C)(F)F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[1-(3,3-difluorobutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is AXLNGHICNRTHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-13-20(15-5-8-18-17(11-15)26-19(29)12-30-18)21(14-3-6-16(23)7-4-14)28(27-13)10-9-22(2,24)25/h3-8,11H,9-10,12H2,1-2H3,(H,26,29).
What are the key properties of 6-[1-(3,3-difluorobutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[1-(3,3-difluorobutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 415.42 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3,3-difluorobutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59281412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).