2-(1-methylpyrazol-4-yl)-3,1-benzoxazin-4-one

C12H9N3O2 — CID 57362272

IUPAC2-(1-methylpyrazol-4-yl)-3,1-benzoxazin-4-one
SMILESCn1cc(-c2nc3ccccc3c(=O)o2)cn1
InChIInChI=1S/C12H9N3O2/c1-15-7-8(6-13-15)11-14-10-5-3-2-4-9(10)12(16)17-11/h2-7H,1H3
InChIKeyADXJHHQMZDADAI-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.59
Rot. Bonds1

About 2-(1-methylpyrazol-4-yl)-3,1-benzoxazin-4-one

2-(1-methylpyrazol-4-yl)-3,1-benzoxazin-4-one (PubChem CID 57362272) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-3,1-benzoxazin-4-one
PubChem CID57362272
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name2-(1-methylpyrazol-4-yl)-3,1-benzoxazin-4-one
SMILESCn1cc(-c2nc3ccccc3c(=O)o2)cn1
InChIInChI=1S/C12H9N3O2/c1-15-7-8(6-13-15)11-14-10-5-3-2-4-9(10)12(16)17-11/h2-7H,1H3
InChIKeyADXJHHQMZDADAI-UHFFFAOYSA-N
XLogP1.59
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1-methylpyrazol-4-yl)-3,1-benzoxazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-3,1-benzoxazin-4-one (CID 57362272) is 2-(1-methylpyrazol-4-yl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-3,1-benzoxazin-4-one is Cn1cc(-c2nc3ccccc3c(=O)o2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-3,1-benzoxazin-4-one?
The InChIKey is ADXJHHQMZDADAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-15-7-8(6-13-15)11-14-10-5-3-2-4-9(10)12(16)17-11/h2-7H,1H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)-3,1-benzoxazin-4-one?
2-(1-methylpyrazol-4-yl)-3,1-benzoxazin-4-one has a molecular weight of 227.22 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 57362272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).