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

C17H16FN3O2 — CID 57027432

IUPAC7-fluoro-4-prop-2-ynyl-6-(1,4,5-trimethylpyrazol-3-yl)-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-c3nn(C)c(C)c3C)cc21
InChIInChI=1S/C17H16FN3O2/c1-5-6-21-14-7-12(17-10(2)11(3)20(4)19-17)13(18)8-15(14)23-9-16(21)22/h1,7-8H,6,9H2,2-4H3
InChIKeyQQMXEIBHCXSEKD-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.20
Rot. Bonds2

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

7-fluoro-4-prop-2-ynyl-6-(1,4,5-trimethylpyrazol-3-yl)-1,4-benzoxazin-3-one (PubChem CID 57027432) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 7-fluoro-4-prop-2-ynyl-6-(1,4,5-trimethylpyrazol-3-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-4-prop-2-ynyl-6-(1,4,5-trimethylpyrazol-3-yl)-1,4-benzoxazin-3-one
PubChem CID57027432
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name7-fluoro-4-prop-2-ynyl-6-(1,4,5-trimethylpyrazol-3-yl)-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-c3nn(C)c(C)c3C)cc21
InChIInChI=1S/C17H16FN3O2/c1-5-6-21-14-7-12(17-10(2)11(3)20(4)19-17)13(18)8-15(14)23-9-16(21)22/h1,7-8H,6,9H2,2-4H3
InChIKeyQQMXEIBHCXSEKD-UHFFFAOYSA-N
XLogP2.20
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.20
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

6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 19436767
6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 14499377
3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione
CID 19745829
O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate
CID 59940612
9-chloro-8-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
CID 90429740
6-[(3,4-dimethyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 57017632
7-fluoro-6-[(3-methyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 18660837
7-fluoro-6-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 22508456
7-fluoro-6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one;7-fluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 158711140
2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4-nitroisoindole-1,3-dione
CID 11596362
ethyl 4,4,4-trifluoro-3-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoylimino]butanoate
CID 57152812
1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19023220

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-prop-2-ynyl-6-(1,4,5-trimethylpyrazol-3-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-4-prop-2-ynyl-6-(1,4,5-trimethylpyrazol-3-yl)-1,4-benzoxazin-3-one (CID 57027432) is 7-fluoro-4-prop-2-ynyl-6-(1,4,5-trimethylpyrazol-3-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-4-prop-2-ynyl-6-(1,4,5-trimethylpyrazol-3-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-4-prop-2-ynyl-6-(1,4,5-trimethylpyrazol-3-yl)-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(F)c(-c3nn(C)c(C)c3C)cc21.
What is the InChIKey of 7-fluoro-4-prop-2-ynyl-6-(1,4,5-trimethylpyrazol-3-yl)-1,4-benzoxazin-3-one?
The InChIKey is QQMXEIBHCXSEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-5-6-21-14-7-12(17-10(2)11(3)20(4)19-17)13(18)8-15(14)23-9-16(21)22/h1,7-8H,6,9H2,2-4H3.
What are the key properties of 7-fluoro-4-prop-2-ynyl-6-(1,4,5-trimethylpyrazol-3-yl)-1,4-benzoxazin-3-one?
7-fluoro-4-prop-2-ynyl-6-(1,4,5-trimethylpyrazol-3-yl)-1,4-benzoxazin-3-one has a molecular weight of 313.33 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-prop-2-ynyl-6-(1,4,5-trimethylpyrazol-3-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 57027432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).