6-amino-5-pyrazol-1-yl-3H-1,3-benzoxazol-2-one

C10H8N4O2 — CID 115425828

IUPAC6-amino-5-pyrazol-1-yl-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1-n1cccn1
InChIInChI=1S/C10H8N4O2/c11-6-4-9-7(13-10(15)16-9)5-8(6)14-3-1-2-12-14/h1-5H,11H2,(H,13,15)
InChIKeyPQHSLLIFEGLXFP-UHFFFAOYSA-N
MW216.20 g/mol
LogP0.89
Rot. Bonds1

About 6-amino-5-pyrazol-1-yl-3H-1,3-benzoxazol-2-one

6-amino-5-pyrazol-1-yl-3H-1,3-benzoxazol-2-one (PubChem CID 115425828) has the molecular formula C10H8N4O2 and a molecular weight of 216.20 g/mol. Its IUPAC name is 6-amino-5-pyrazol-1-yl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-pyrazol-1-yl-3H-1,3-benzoxazol-2-one
PubChem CID115425828
Molecular FormulaC10H8N4O2
Molecular Weight216.20 g/mol
Exact Mass216.06
IUPAC Name6-amino-5-pyrazol-1-yl-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1-n1cccn1
InChIInChI=1S/C10H8N4O2/c11-6-4-9-7(13-10(15)16-9)5-8(6)14-3-1-2-12-14/h1-5H,11H2,(H,13,15)
InChIKeyPQHSLLIFEGLXFP-UHFFFAOYSA-N
XLogP0.89
TPSA89.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-pyrazol-1-yl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-pyrazol-1-yl-3H-1,3-benzoxazol-2-one (CID 115425828) is 6-amino-5-pyrazol-1-yl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-pyrazol-1-yl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-pyrazol-1-yl-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1-n1cccn1.
What is the InChIKey of 6-amino-5-pyrazol-1-yl-3H-1,3-benzoxazol-2-one?
The InChIKey is PQHSLLIFEGLXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2/c11-6-4-9-7(13-10(15)16-9)5-8(6)14-3-1-2-12-14/h1-5H,11H2,(H,13,15).
What are the key properties of 6-amino-5-pyrazol-1-yl-3H-1,3-benzoxazol-2-one?
6-amino-5-pyrazol-1-yl-3H-1,3-benzoxazol-2-one has a molecular weight of 216.20 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-pyrazol-1-yl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).