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

C13H9ClF3N3O4 — CID 70180340

IUPAC6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one
SMILESCn1nc(-c2cc3c(cc2F)OCC(=O)N3O)c(Cl)c1OC(F)F
InChIInChI=1S/C13H9ClF3N3O4/c1-19-12(24-13(16)17)10(14)11(18-19)5-2-7-8(3-6(5)15)23-4-9(21)20(7)22/h2-3,13,22H,4H2,1H3
InChIKeyXVTJIAHAGQGNLX-UHFFFAOYSA-N
MW363.68 g/mol
LogP2.60
Rot. Bonds3

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

6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one (PubChem CID 70180340) has the molecular formula C13H9ClF3N3O4 and a molecular weight of 363.68 g/mol. Its IUPAC name is 6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one
PubChem CID70180340
Molecular FormulaC13H9ClF3N3O4
Molecular Weight363.68 g/mol
Exact Mass363.02
IUPAC Name6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one
SMILESCn1nc(-c2cc3c(cc2F)OCC(=O)N3O)c(Cl)c1OC(F)F
InChIInChI=1S/C13H9ClF3N3O4/c1-19-12(24-13(16)17)10(14)11(18-19)5-2-7-8(3-6(5)15)23-4-9(21)20(7)22/h2-3,13,22H,4H2,1H3
InChIKeyXVTJIAHAGQGNLX-UHFFFAOYSA-N
XLogP2.60
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.68
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one (CID 70180340) is 6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one is Cn1nc(-c2cc3c(cc2F)OCC(=O)N3O)c(Cl)c1OC(F)F.
What is the InChIKey of 6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one?
The InChIKey is XVTJIAHAGQGNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O4/c1-19-12(24-13(16)17)10(14)11(18-19)5-2-7-8(3-6(5)15)23-4-9(21)20(7)22/h2-3,13,22H,4H2,1H3.
What are the key properties of 6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one?
6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one has a molecular weight of 363.68 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one is sourced from PubChem (CID 70180340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).