6-imino-3-methyl-1-phenylpyrazolo[5,4-b][1,4]oxazine-5-carbonitrile

C13H9N5O — CID 15877427

IUPAC6-imino-3-methyl-1-phenylpyrazolo[5,4-b][1,4]oxazine-5-carbonitrile
SMILES[H]/N=c1/oc2c(nc1C#N)c(C)nn2-c1ccccc1
InChIInChI=1S/C13H9N5O/c1-8-11-13(19-12(15)10(7-14)16-11)18(17-8)9-5-3-2-4-6-9/h2-6,15H,1H3/b15-12+
InChIKeyJYEALGYDJXZWNA-NTCAYCPXSA-N
MW251.25 g/mol
LogP1.67
Rot. Bonds1

About 6-imino-3-methyl-1-phenylpyrazolo[5,4-b][1,4]oxazine-5-carbonitrile

6-imino-3-methyl-1-phenylpyrazolo[5,4-b][1,4]oxazine-5-carbonitrile (PubChem CID 15877427) has the molecular formula C13H9N5O and a molecular weight of 251.25 g/mol. Its IUPAC name is 6-imino-3-methyl-1-phenylpyrazolo[5,4-b][1,4]oxazine-5-carbonitrile.

Molecular Properties

Compound Name6-imino-3-methyl-1-phenylpyrazolo[5,4-b][1,4]oxazine-5-carbonitrile
PubChem CID15877427
Molecular FormulaC13H9N5O
Molecular Weight251.25 g/mol
Exact Mass251.08
IUPAC Name6-imino-3-methyl-1-phenylpyrazolo[5,4-b][1,4]oxazine-5-carbonitrile
SMILES[H]/N=c1/oc2c(nc1C#N)c(C)nn2-c1ccccc1
InChIInChI=1S/C13H9N5O/c1-8-11-13(19-12(15)10(7-14)16-11)18(17-8)9-5-3-2-4-6-9/h2-6,15H,1H3/b15-12+
InChIKeyJYEALGYDJXZWNA-NTCAYCPXSA-N
XLogP1.67
TPSA91.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-imino-3-methyl-1-phenylpyrazolo[5,4-b][1,4]oxazine-5-carbonitrile?
The IUPAC name of 6-imino-3-methyl-1-phenylpyrazolo[5,4-b][1,4]oxazine-5-carbonitrile (CID 15877427) is 6-imino-3-methyl-1-phenylpyrazolo[5,4-b][1,4]oxazine-5-carbonitrile.
What is the SMILES notation for 6-imino-3-methyl-1-phenylpyrazolo[5,4-b][1,4]oxazine-5-carbonitrile?
The canonical SMILES for 6-imino-3-methyl-1-phenylpyrazolo[5,4-b][1,4]oxazine-5-carbonitrile is [H]/N=c1/oc2c(nc1C#N)c(C)nn2-c1ccccc1.
What is the InChIKey of 6-imino-3-methyl-1-phenylpyrazolo[5,4-b][1,4]oxazine-5-carbonitrile?
The InChIKey is JYEALGYDJXZWNA-NTCAYCPXSA-N. The full InChI is InChI=1S/C13H9N5O/c1-8-11-13(19-12(15)10(7-14)16-11)18(17-8)9-5-3-2-4-6-9/h2-6,15H,1H3/b15-12+.
What are the key properties of 6-imino-3-methyl-1-phenylpyrazolo[5,4-b][1,4]oxazine-5-carbonitrile?
6-imino-3-methyl-1-phenylpyrazolo[5,4-b][1,4]oxazine-5-carbonitrile has a molecular weight of 251.25 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-3-methyl-1-phenylpyrazolo[5,4-b][1,4]oxazine-5-carbonitrile is sourced from PubChem (CID 15877427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).