4-[(1-ethylpyrazol-3-yl)methyl]-6-fluoro-1,4-benzoxazin-3-one

C14H14FN3O2 — CID 72876422

IUPAC4-[(1-ethylpyrazol-3-yl)methyl]-6-fluoro-1,4-benzoxazin-3-one
SMILESCCn1ccc(CN2C(=O)COc3ccc(F)cc32)n1
InChIInChI=1S/C14H14FN3O2/c1-2-17-6-5-11(16-17)8-18-12-7-10(15)3-4-13(12)20-9-14(18)19/h3-7H,2,8-9H2,1H3
InChIKeyVPWNFSXXSBQKQR-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.97
Rot. Bonds3

About 4-[(1-ethylpyrazol-3-yl)methyl]-6-fluoro-1,4-benzoxazin-3-one

4-[(1-ethylpyrazol-3-yl)methyl]-6-fluoro-1,4-benzoxazin-3-one (PubChem CID 72876422) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 4-[(1-ethylpyrazol-3-yl)methyl]-6-fluoro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(1-ethylpyrazol-3-yl)methyl]-6-fluoro-1,4-benzoxazin-3-one
PubChem CID72876422
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name4-[(1-ethylpyrazol-3-yl)methyl]-6-fluoro-1,4-benzoxazin-3-one
SMILESCCn1ccc(CN2C(=O)COc3ccc(F)cc32)n1
InChIInChI=1S/C14H14FN3O2/c1-2-17-6-5-11(16-17)8-18-12-7-10(15)3-4-13(12)20-9-14(18)19/h3-7H,2,8-9H2,1H3
InChIKeyVPWNFSXXSBQKQR-UHFFFAOYSA-N
XLogP1.97
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrazol-3-yl)methyl]-6-fluoro-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(1-ethylpyrazol-3-yl)methyl]-6-fluoro-1,4-benzoxazin-3-one (CID 72876422) is 4-[(1-ethylpyrazol-3-yl)methyl]-6-fluoro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(1-ethylpyrazol-3-yl)methyl]-6-fluoro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(1-ethylpyrazol-3-yl)methyl]-6-fluoro-1,4-benzoxazin-3-one is CCn1ccc(CN2C(=O)COc3ccc(F)cc32)n1.
What is the InChIKey of 4-[(1-ethylpyrazol-3-yl)methyl]-6-fluoro-1,4-benzoxazin-3-one?
The InChIKey is VPWNFSXXSBQKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-2-17-6-5-11(16-17)8-18-12-7-10(15)3-4-13(12)20-9-14(18)19/h3-7H,2,8-9H2,1H3.
What are the key properties of 4-[(1-ethylpyrazol-3-yl)methyl]-6-fluoro-1,4-benzoxazin-3-one?
4-[(1-ethylpyrazol-3-yl)methyl]-6-fluoro-1,4-benzoxazin-3-one has a molecular weight of 275.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrazol-3-yl)methyl]-6-fluoro-1,4-benzoxazin-3-one is sourced from PubChem (CID 72876422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).