6-[5-chloro-4-(difluoromethyl)-3-methylpyrazol-1-yl]-7-fluoro-4H-1,4-benzoxazin-3-one

C13H9ClF3N3O2 — CID 19813958

IUPAC6-[5-chloro-4-(difluoromethyl)-3-methylpyrazol-1-yl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCc1nn(-c2cc3c(cc2F)OCC(=O)N3)c(Cl)c1C(F)F
InChIInChI=1S/C13H9ClF3N3O2/c1-5-11(13(16)17)12(14)20(19-5)8-3-7-9(2-6(8)15)22-4-10(21)18-7/h2-3,13H,4H2,1H3,(H,18,21)
InChIKeyBISFIKTXMAFTSS-UHFFFAOYSA-N
MW331.68 g/mol
LogP3.24
Rot. Bonds2

About 6-[5-chloro-4-(difluoromethyl)-3-methylpyrazol-1-yl]-7-fluoro-4H-1,4-benzoxazin-3-one

6-[5-chloro-4-(difluoromethyl)-3-methylpyrazol-1-yl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 19813958) has the molecular formula C13H9ClF3N3O2 and a molecular weight of 331.68 g/mol. Its IUPAC name is 6-[5-chloro-4-(difluoromethyl)-3-methylpyrazol-1-yl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-chloro-4-(difluoromethyl)-3-methylpyrazol-1-yl]-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID19813958
Molecular FormulaC13H9ClF3N3O2
Molecular Weight331.68 g/mol
Exact Mass331.03
IUPAC Name6-[5-chloro-4-(difluoromethyl)-3-methylpyrazol-1-yl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCc1nn(-c2cc3c(cc2F)OCC(=O)N3)c(Cl)c1C(F)F
InChIInChI=1S/C13H9ClF3N3O2/c1-5-11(13(16)17)12(14)20(19-5)8-3-7-9(2-6(8)15)22-4-10(21)18-7/h2-3,13H,4H2,1H3,(H,18,21)
InChIKeyBISFIKTXMAFTSS-UHFFFAOYSA-N
XLogP3.24
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-4-(difluoromethyl)-3-methylpyrazol-1-yl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-chloro-4-(difluoromethyl)-3-methylpyrazol-1-yl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 19813958) is 6-[5-chloro-4-(difluoromethyl)-3-methylpyrazol-1-yl]-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-chloro-4-(difluoromethyl)-3-methylpyrazol-1-yl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-chloro-4-(difluoromethyl)-3-methylpyrazol-1-yl]-7-fluoro-4H-1,4-benzoxazin-3-one is Cc1nn(-c2cc3c(cc2F)OCC(=O)N3)c(Cl)c1C(F)F.
What is the InChIKey of 6-[5-chloro-4-(difluoromethyl)-3-methylpyrazol-1-yl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is BISFIKTXMAFTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O2/c1-5-11(13(16)17)12(14)20(19-5)8-3-7-9(2-6(8)15)22-4-10(21)18-7/h2-3,13H,4H2,1H3,(H,18,21).
What are the key properties of 6-[5-chloro-4-(difluoromethyl)-3-methylpyrazol-1-yl]-7-fluoro-4H-1,4-benzoxazin-3-one?
6-[5-chloro-4-(difluoromethyl)-3-methylpyrazol-1-yl]-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 331.68 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-4-(difluoromethyl)-3-methylpyrazol-1-yl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 19813958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).