7-fluoro-6-(3,4,5-trimethylpyrazol-1-yl)-4H-1,4-benzoxazin-3-one

C14H14FN3O2 — CID 14499366

IUPAC7-fluoro-6-(3,4,5-trimethylpyrazol-1-yl)-4H-1,4-benzoxazin-3-one
SMILESCc1nn(-c2cc3c(cc2F)OCC(=O)N3)c(C)c1C
InChIInChI=1S/C14H14FN3O2/c1-7-8(2)17-18(9(7)3)12-5-11-13(4-10(12)15)20-6-14(19)16-11/h4-5H,6H2,1-3H3,(H,16,19)
InChIKeySSSCXOICRXNUFK-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.27
Rot. Bonds1

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

7-fluoro-6-(3,4,5-trimethylpyrazol-1-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 14499366) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 7-fluoro-6-(3,4,5-trimethylpyrazol-1-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-(3,4,5-trimethylpyrazol-1-yl)-4H-1,4-benzoxazin-3-one
PubChem CID14499366
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name7-fluoro-6-(3,4,5-trimethylpyrazol-1-yl)-4H-1,4-benzoxazin-3-one
SMILESCc1nn(-c2cc3c(cc2F)OCC(=O)N3)c(C)c1C
InChIInChI=1S/C14H14FN3O2/c1-7-8(2)17-18(9(7)3)12-5-11-13(4-10(12)15)20-6-14(19)16-11/h4-5H,6H2,1-3H3,(H,16,19)
InChIKeySSSCXOICRXNUFK-UHFFFAOYSA-N
XLogP2.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(3,4,5-trimethylpyrazol-1-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-6-(3,4,5-trimethylpyrazol-1-yl)-4H-1,4-benzoxazin-3-one (CID 14499366) is 7-fluoro-6-(3,4,5-trimethylpyrazol-1-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-6-(3,4,5-trimethylpyrazol-1-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-6-(3,4,5-trimethylpyrazol-1-yl)-4H-1,4-benzoxazin-3-one is Cc1nn(-c2cc3c(cc2F)OCC(=O)N3)c(C)c1C.
What is the InChIKey of 7-fluoro-6-(3,4,5-trimethylpyrazol-1-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is SSSCXOICRXNUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-7-8(2)17-18(9(7)3)12-5-11-13(4-10(12)15)20-6-14(19)16-11/h4-5H,6H2,1-3H3,(H,16,19).
What are the key properties of 7-fluoro-6-(3,4,5-trimethylpyrazol-1-yl)-4H-1,4-benzoxazin-3-one?
7-fluoro-6-(3,4,5-trimethylpyrazol-1-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 275.28 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-(3,4,5-trimethylpyrazol-1-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 14499366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).