1-methyl-6-phenylpyrazolo[5,4-d][1,3]oxazin-4-one

C12H9N3O2 — CID 3087659

IUPAC1-methyl-6-phenylpyrazolo[5,4-d][1,3]oxazin-4-one
SMILESCn1ncc2c(=O)oc(-c3ccccc3)nc21
InChIInChI=1S/C12H9N3O2/c1-15-10-9(7-13-15)12(16)17-11(14-10)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyPVIFLCBSYLLXHU-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.59
Rot. Bonds1

About 1-methyl-6-phenylpyrazolo[5,4-d][1,3]oxazin-4-one

1-methyl-6-phenylpyrazolo[5,4-d][1,3]oxazin-4-one (PubChem CID 3087659) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1-methyl-6-phenylpyrazolo[5,4-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name1-methyl-6-phenylpyrazolo[5,4-d][1,3]oxazin-4-one
PubChem CID3087659
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name1-methyl-6-phenylpyrazolo[5,4-d][1,3]oxazin-4-one
SMILESCn1ncc2c(=O)oc(-c3ccccc3)nc21
InChIInChI=1S/C12H9N3O2/c1-15-10-9(7-13-15)12(16)17-11(14-10)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyPVIFLCBSYLLXHU-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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-phenylpyrazolo[5,4-d][1,3]oxazin-4-one?
The IUPAC name of 1-methyl-6-phenylpyrazolo[5,4-d][1,3]oxazin-4-one (CID 3087659) is 1-methyl-6-phenylpyrazolo[5,4-d][1,3]oxazin-4-one.
What is the SMILES notation for 1-methyl-6-phenylpyrazolo[5,4-d][1,3]oxazin-4-one?
The canonical SMILES for 1-methyl-6-phenylpyrazolo[5,4-d][1,3]oxazin-4-one is Cn1ncc2c(=O)oc(-c3ccccc3)nc21.
What is the InChIKey of 1-methyl-6-phenylpyrazolo[5,4-d][1,3]oxazin-4-one?
The InChIKey is PVIFLCBSYLLXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-15-10-9(7-13-15)12(16)17-11(14-10)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 1-methyl-6-phenylpyrazolo[5,4-d][1,3]oxazin-4-one?
1-methyl-6-phenylpyrazolo[5,4-d][1,3]oxazin-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 1-methyl-6-phenylpyrazolo[5,4-d][1,3]oxazin-4-one is sourced from PubChem (CID 3087659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).