5-(2,5-dimethylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one

C12H11N3O2 — CID 116856803

IUPAC5-(2,5-dimethylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one
SMILESCc1cc(-c2ccc3oc(=O)[nH]c3c2)n(C)n1
InChIInChI=1S/C12H11N3O2/c1-7-5-10(15(2)14-7)8-3-4-11-9(6-8)13-12(16)17-11/h3-6H,1-2H3,(H,13,16)
InChIKeyADIKKFJCIQTHPK-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.83
Rot. Bonds1

About 5-(2,5-dimethylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one

5-(2,5-dimethylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one (PubChem CID 116856803) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 5-(2,5-dimethylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(2,5-dimethylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one
PubChem CID116856803
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name5-(2,5-dimethylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one
SMILESCc1cc(-c2ccc3oc(=O)[nH]c3c2)n(C)n1
InChIInChI=1S/C12H11N3O2/c1-7-5-10(15(2)14-7)8-3-4-11-9(6-8)13-12(16)17-11/h3-6H,1-2H3,(H,13,16)
InChIKeyADIKKFJCIQTHPK-UHFFFAOYSA-N
XLogP1.83
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(2,5-dimethylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one (CID 116856803) is 5-(2,5-dimethylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(2,5-dimethylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(2,5-dimethylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one is Cc1cc(-c2ccc3oc(=O)[nH]c3c2)n(C)n1.
What is the InChIKey of 5-(2,5-dimethylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one?
The InChIKey is ADIKKFJCIQTHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-7-5-10(15(2)14-7)8-3-4-11-9(6-8)13-12(16)17-11/h3-6H,1-2H3,(H,13,16).
What are the key properties of 5-(2,5-dimethylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one?
5-(2,5-dimethylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one has a molecular weight of 229.24 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116856803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).