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

C22H20F3N3O3 — CID 59281411

IUPAC6-[1-(3,3-difluoro-4-hydroxybutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(CCC(F)(F)CO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H20F3N3O3/c1-13-20(15-4-7-18-17(10-15)26-19(30)11-31-18)21(14-2-5-16(23)6-3-14)28(27-13)9-8-22(24,25)12-29/h2-7,10,29H,8-9,11-12H2,1H3,(H,26,30)
InChIKeyOGSPIWHEYKHMLA-UHFFFAOYSA-N
MW431.41 g/mol
LogP4.01
Rot. Bonds6

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

6-[1-(3,3-difluoro-4-hydroxybutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59281411) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 6-[1-(3,3-difluoro-4-hydroxybutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(3,3-difluoro-4-hydroxybutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59281411
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name6-[1-(3,3-difluoro-4-hydroxybutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(CCC(F)(F)CO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H20F3N3O3/c1-13-20(15-4-7-18-17(10-15)26-19(30)11-31-18)21(14-2-5-16(23)6-3-14)28(27-13)9-8-22(24,25)12-29/h2-7,10,29H,8-9,11-12H2,1H3,(H,26,30)
InChIKeyOGSPIWHEYKHMLA-UHFFFAOYSA-N
XLogP4.01
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(3,3-difluoro-4-hydroxybutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(3,3-difluoro-4-hydroxybutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 59281411) is 6-[1-(3,3-difluoro-4-hydroxybutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(3,3-difluoro-4-hydroxybutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(3,3-difluoro-4-hydroxybutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1nn(CCC(F)(F)CO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[1-(3,3-difluoro-4-hydroxybutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is OGSPIWHEYKHMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-13-20(15-4-7-18-17(10-15)26-19(30)11-31-18)21(14-2-5-16(23)6-3-14)28(27-13)9-8-22(24,25)12-29/h2-7,10,29H,8-9,11-12H2,1H3,(H,26,30).
What are the key properties of 6-[1-(3,3-difluoro-4-hydroxybutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[1-(3,3-difluoro-4-hydroxybutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 431.41 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3,3-difluoro-4-hydroxybutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59281411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).