5-amino-2-(2-methyl-1,3-benzoxazol-6-yl)-4H-pyrazol-3-one

C11H10N4O2 — CID 82390925

IUPAC5-amino-2-(2-methyl-1,3-benzoxazol-6-yl)-4H-pyrazol-3-one
SMILESCc1nc2ccc(N3N=C(N)CC3=O)cc2o1
InChIInChI=1S/C11H10N4O2/c1-6-13-8-3-2-7(4-9(8)17-6)15-11(16)5-10(12)14-15/h2-4H,5H2,1H3,(H2,12,14)
InChIKeyABXUAHJDOKOMMA-UHFFFAOYSA-N
MW230.23 g/mol
LogP1.15
Rot. Bonds1

About 5-amino-2-(2-methyl-1,3-benzoxazol-6-yl)-4H-pyrazol-3-one

5-amino-2-(2-methyl-1,3-benzoxazol-6-yl)-4H-pyrazol-3-one (PubChem CID 82390925) has the molecular formula C11H10N4O2 and a molecular weight of 230.23 g/mol. Its IUPAC name is 5-amino-2-(2-methyl-1,3-benzoxazol-6-yl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-amino-2-(2-methyl-1,3-benzoxazol-6-yl)-4H-pyrazol-3-one
PubChem CID82390925
Molecular FormulaC11H10N4O2
Molecular Weight230.23 g/mol
Exact Mass230.08
IUPAC Name5-amino-2-(2-methyl-1,3-benzoxazol-6-yl)-4H-pyrazol-3-one
SMILESCc1nc2ccc(N3N=C(N)CC3=O)cc2o1
InChIInChI=1S/C11H10N4O2/c1-6-13-8-3-2-7(4-9(8)17-6)15-11(16)5-10(12)14-15/h2-4H,5H2,1H3,(H2,12,14)
InChIKeyABXUAHJDOKOMMA-UHFFFAOYSA-N
XLogP1.15
TPSA84.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-methyl-1,3-benzoxazol-6-yl)-4H-pyrazol-3-one?
The IUPAC name of 5-amino-2-(2-methyl-1,3-benzoxazol-6-yl)-4H-pyrazol-3-one (CID 82390925) is 5-amino-2-(2-methyl-1,3-benzoxazol-6-yl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-amino-2-(2-methyl-1,3-benzoxazol-6-yl)-4H-pyrazol-3-one?
The canonical SMILES for 5-amino-2-(2-methyl-1,3-benzoxazol-6-yl)-4H-pyrazol-3-one is Cc1nc2ccc(N3N=C(N)CC3=O)cc2o1.
What is the InChIKey of 5-amino-2-(2-methyl-1,3-benzoxazol-6-yl)-4H-pyrazol-3-one?
The InChIKey is ABXUAHJDOKOMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2/c1-6-13-8-3-2-7(4-9(8)17-6)15-11(16)5-10(12)14-15/h2-4H,5H2,1H3,(H2,12,14).
What are the key properties of 5-amino-2-(2-methyl-1,3-benzoxazol-6-yl)-4H-pyrazol-3-one?
5-amino-2-(2-methyl-1,3-benzoxazol-6-yl)-4H-pyrazol-3-one has a molecular weight of 230.23 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-methyl-1,3-benzoxazol-6-yl)-4H-pyrazol-3-one is sourced from PubChem (CID 82390925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).