4-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one

C15H15N3O3 — CID 653451

IUPAC4-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCc1cc(C)n(C(=O)CN2C(=O)COc3ccccc32)n1
InChIInChI=1S/C15H15N3O3/c1-10-7-11(2)18(16-10)14(19)8-17-12-5-3-4-6-13(12)21-9-15(17)20/h3-7H,8-9H2,1-2H3
InChIKeyPBVIMHBYTIYYJF-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.57
Rot. Bonds2

About 4-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one

4-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 653451) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID653451
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name4-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCc1cc(C)n(C(=O)CN2C(=O)COc3ccccc32)n1
InChIInChI=1S/C15H15N3O3/c1-10-7-11(2)18(16-10)14(19)8-17-12-5-3-4-6-13(12)21-9-15(17)20/h3-7H,8-9H2,1-2H3
InChIKeyPBVIMHBYTIYYJF-UHFFFAOYSA-N
XLogP1.57
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one (CID 653451) is 4-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one is Cc1cc(C)n(C(=O)CN2C(=O)COc3ccccc32)n1.
What is the InChIKey of 4-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is PBVIMHBYTIYYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-10-7-11(2)18(16-10)14(19)8-17-12-5-3-4-6-13(12)21-9-15(17)20/h3-7H,8-9H2,1-2H3.
What are the key properties of 4-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
4-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 285.30 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 653451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).