2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C17H18F3N3O2 — CID 119042007

IUPAC2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CC(C)Oc2cc(F)ccc21
InChIInChI=1S/C17H18F3N3O2/c1-9-8-22(14-5-4-12(18)6-15(14)25-9)16(24)7-13-10(2)21-23(11(13)3)17(19)20/h4-6,9,17H,7-8H2,1-3H3
InChIKeyXSTJVNJULBXYFK-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.39
Rot. Bonds3

About 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 119042007) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID119042007
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CC(C)Oc2cc(F)ccc21
InChIInChI=1S/C17H18F3N3O2/c1-9-8-22(14-5-4-12(18)6-15(14)25-9)16(24)7-13-10(2)21-23(11(13)3)17(19)20/h4-6,9,17H,7-8H2,1-3H3
InChIKeyXSTJVNJULBXYFK-UHFFFAOYSA-N
XLogP3.39
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 119042007) is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is Cc1nn(C(F)F)c(C)c1CC(=O)N1CC(C)Oc2cc(F)ccc21.
What is the InChIKey of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is XSTJVNJULBXYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-9-8-22(14-5-4-12(18)6-15(14)25-9)16(24)7-13-10(2)21-23(11(13)3)17(19)20/h4-6,9,17H,7-8H2,1-3H3.
What are the key properties of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 353.34 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 119042007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).