6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one

C16H14FN3O2 — CID 14499377

IUPAC6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-n3nc(C)cc3C)cc21
InChIInChI=1S/C16H14FN3O2/c1-4-5-19-14-8-13(20-11(3)6-10(2)18-20)12(17)7-15(14)22-9-16(19)21/h1,6-8H,5,9H2,2-3H3
InChIKeyJOBVCQLLDZXECX-UHFFFAOYSA-N
MW299.31 g/mol
LogP1.99
Rot. Bonds2

About 6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one

6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 14499377) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is 6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID14499377
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Name6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-n3nc(C)cc3C)cc21
InChIInChI=1S/C16H14FN3O2/c1-4-5-19-14-8-13(20-11(3)6-10(2)18-20)12(17)7-15(14)22-9-16(19)21/h1,6-8H,5,9H2,2-3H3
InChIKeyJOBVCQLLDZXECX-UHFFFAOYSA-N
XLogP1.99
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,5-Dimethyl-pyrazol-1-yl)-2-oxo-ethyl]-4H-benzo[1,4]oxazin-3-one
CID 653451
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9205962
1-[4-[2-(3,5-Dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 52417418
4-[(1-ethyl-1H-pyrazol-3-yl)methyl]-6-fluoro-2H-1,4-benzoxazin-3(4H)-one
CID 72876422
1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-[(2-methylpyrazol-3-yl)methoxy]ethanone
CID 132302314
1-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]ethan-1-one
CID 132298011
7-fluoro-6-(3,4,5-trimethylpyrazol-1-yl)-4H-1,4-benzoxazin-3-one
CID 14499366
6-(4-Chloro-3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 14499378
3-chloro-2-[4-ethyl-7-fluoro-2H-1,4-benzoxazin-3(4H)-on-6-yl]-4,5,6,7-tetrahydro-2H-indazole
CID 14517625
6-(3-Chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 14517661
2-(7-fluoro-4-propargyl-2H-1,4-benzoxazin-3(4H)-on-6-yl)-4,5,6,7-tetrahydro-1,2,3-benzotriazole-1-oxide
CID 14517954
4-But-3-yn-2-yl-6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-1,4-benzoxazin-3-one
CID 14579927

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 14499377) is 6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(F)c(-n3nc(C)cc3C)cc21.
What is the InChIKey of 6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is JOBVCQLLDZXECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2/c1-4-5-19-14-8-13(20-11(3)6-10(2)18-20)12(17)7-15(14)22-9-16(19)21/h1,6-8H,5,9H2,2-3H3.
What are the key properties of 6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 299.31 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 14499377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).