6-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)-4H-1,4-benzoxazin-3-one

C13H8ClN5O2 — CID 89306224

IUPAC6-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3nc(Cl)c4[nH]ncc4n3)cc2N1
InChIInChI=1S/C13H8ClN5O2/c14-12-11-8(4-15-19-11)17-13(18-12)6-1-2-9-7(3-6)16-10(20)5-21-9/h1-4H,5H2,(H,15,19)(H,16,20)
InChIKeyIUVUCZOULWGXBZ-UHFFFAOYSA-N
MW301.69 g/mol
LogP2.00
Rot. Bonds1

About 6-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)-4H-1,4-benzoxazin-3-one

6-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 89306224) has the molecular formula C13H8ClN5O2 and a molecular weight of 301.69 g/mol. Its IUPAC name is 6-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)-4H-1,4-benzoxazin-3-one
PubChem CID89306224
Molecular FormulaC13H8ClN5O2
Molecular Weight301.69 g/mol
Exact Mass301.04
IUPAC Name6-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3nc(Cl)c4[nH]ncc4n3)cc2N1
InChIInChI=1S/C13H8ClN5O2/c14-12-11-8(4-15-19-11)17-13(18-12)6-1-2-9-7(3-6)16-10(20)5-21-9/h1-4H,5H2,(H,15,19)(H,16,20)
InChIKeyIUVUCZOULWGXBZ-UHFFFAOYSA-N
XLogP2.00
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)-4H-1,4-benzoxazin-3-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 6-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)-4H-1,4-benzoxazin-3-one (CID 89306224) is 6-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3nc(Cl)c4[nH]ncc4n3)cc2N1.
What is the InChIKey of 6-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is IUVUCZOULWGXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN5O2/c14-12-11-8(4-15-19-11)17-13(18-12)6-1-2-9-7(3-6)16-10(20)5-21-9/h1-4H,5H2,(H,15,19)(H,16,20).
What are the key properties of 6-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)-4H-1,4-benzoxazin-3-one?
6-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 301.69 g/mol, XLogP of 2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 89306224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).