5-amino-3-(2-methylpyrazole-3-carbonyl)-1,3-benzoxazol-2-one

C12H10N4O3 — CID 112525837

IUPAC5-amino-3-(2-methylpyrazole-3-carbonyl)-1,3-benzoxazol-2-one
SMILESCn1nccc1C(=O)n1c(=O)oc2ccc(N)cc21
InChIInChI=1S/C12H10N4O3/c1-15-8(4-5-14-15)11(17)16-9-6-7(13)2-3-10(9)19-12(16)18/h2-6H,13H2,1H3
InChIKeyAODSDQUGJDOKJU-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.60
Rot. Bonds1

About 5-amino-3-(2-methylpyrazole-3-carbonyl)-1,3-benzoxazol-2-one

5-amino-3-(2-methylpyrazole-3-carbonyl)-1,3-benzoxazol-2-one (PubChem CID 112525837) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 5-amino-3-(2-methylpyrazole-3-carbonyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-amino-3-(2-methylpyrazole-3-carbonyl)-1,3-benzoxazol-2-one
PubChem CID112525837
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name5-amino-3-(2-methylpyrazole-3-carbonyl)-1,3-benzoxazol-2-one
SMILESCn1nccc1C(=O)n1c(=O)oc2ccc(N)cc21
InChIInChI=1S/C12H10N4O3/c1-15-8(4-5-14-15)11(17)16-9-6-7(13)2-3-10(9)19-12(16)18/h2-6H,13H2,1H3
InChIKeyAODSDQUGJDOKJU-UHFFFAOYSA-N
XLogP0.60
TPSA96.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2-methylpyrazole-3-carbonyl)-1,3-benzoxazol-2-one?
The IUPAC name of 5-amino-3-(2-methylpyrazole-3-carbonyl)-1,3-benzoxazol-2-one (CID 112525837) is 5-amino-3-(2-methylpyrazole-3-carbonyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-amino-3-(2-methylpyrazole-3-carbonyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 5-amino-3-(2-methylpyrazole-3-carbonyl)-1,3-benzoxazol-2-one is Cn1nccc1C(=O)n1c(=O)oc2ccc(N)cc21.
What is the InChIKey of 5-amino-3-(2-methylpyrazole-3-carbonyl)-1,3-benzoxazol-2-one?
The InChIKey is AODSDQUGJDOKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c1-15-8(4-5-14-15)11(17)16-9-6-7(13)2-3-10(9)19-12(16)18/h2-6H,13H2,1H3.
What are the key properties of 5-amino-3-(2-methylpyrazole-3-carbonyl)-1,3-benzoxazol-2-one?
5-amino-3-(2-methylpyrazole-3-carbonyl)-1,3-benzoxazol-2-one has a molecular weight of 258.24 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-methylpyrazole-3-carbonyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 112525837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).