6-(3,5-dimethylpyrazole-1-carbonyl)-4H-1,4-benzoxazin-3-one

C14H13N3O3 — CID 653766

IUPAC6-(3,5-dimethylpyrazole-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCc1cc(C)n(C(=O)c2ccc3c(c2)NC(=O)CO3)n1
InChIInChI=1S/C14H13N3O3/c1-8-5-9(2)17(16-8)14(19)10-3-4-12-11(6-10)15-13(18)7-20-12/h3-6H,7H2,1-2H3,(H,15,18)
InChIKeyLRTJODVZABQELK-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.52
Rot. Bonds1

About 6-(3,5-dimethylpyrazole-1-carbonyl)-4H-1,4-benzoxazin-3-one

6-(3,5-dimethylpyrazole-1-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 653766) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 6-(3,5-dimethylpyrazole-1-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3,5-dimethylpyrazole-1-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID653766
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name6-(3,5-dimethylpyrazole-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCc1cc(C)n(C(=O)c2ccc3c(c2)NC(=O)CO3)n1
InChIInChI=1S/C14H13N3O3/c1-8-5-9(2)17(16-8)14(19)10-3-4-12-11(6-10)15-13(18)7-20-12/h3-6H,7H2,1-2H3,(H,15,18)
InChIKeyLRTJODVZABQELK-UHFFFAOYSA-N
XLogP1.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpyrazole-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3,5-dimethylpyrazole-1-carbonyl)-4H-1,4-benzoxazin-3-one (CID 653766) is 6-(3,5-dimethylpyrazole-1-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3,5-dimethylpyrazole-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3,5-dimethylpyrazole-1-carbonyl)-4H-1,4-benzoxazin-3-one is Cc1cc(C)n(C(=O)c2ccc3c(c2)NC(=O)CO3)n1.
What is the InChIKey of 6-(3,5-dimethylpyrazole-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is LRTJODVZABQELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-8-5-9(2)17(16-8)14(19)10-3-4-12-11(6-10)15-13(18)7-20-12/h3-6H,7H2,1-2H3,(H,15,18).
What are the key properties of 6-(3,5-dimethylpyrazole-1-carbonyl)-4H-1,4-benzoxazin-3-one?
6-(3,5-dimethylpyrazole-1-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 271.28 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpyrazole-1-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 653766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).