6-amino-5-[(1-methylpyrazol-3-yl)amino]-3H-1,3-benzoxazol-2-one

C11H11N5O2 — CID 115425770

IUPAC6-amino-5-[(1-methylpyrazol-3-yl)amino]-3H-1,3-benzoxazol-2-one
SMILESCn1ccc(Nc2cc3[nH]c(=O)oc3cc2N)n1
InChIInChI=1S/C11H11N5O2/c1-16-3-2-10(15-16)13-7-5-8-9(4-6(7)12)18-11(17)14-8/h2-5H,12H2,1H3,(H,13,15)(H,14,17)
InChIKeyYKYBYUIHKKJDRS-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.18
Rot. Bonds2

About 6-amino-5-[(1-methylpyrazol-3-yl)amino]-3H-1,3-benzoxazol-2-one

6-amino-5-[(1-methylpyrazol-3-yl)amino]-3H-1,3-benzoxazol-2-one (PubChem CID 115425770) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 6-amino-5-[(1-methylpyrazol-3-yl)amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[(1-methylpyrazol-3-yl)amino]-3H-1,3-benzoxazol-2-one
PubChem CID115425770
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name6-amino-5-[(1-methylpyrazol-3-yl)amino]-3H-1,3-benzoxazol-2-one
SMILESCn1ccc(Nc2cc3[nH]c(=O)oc3cc2N)n1
InChIInChI=1S/C11H11N5O2/c1-16-3-2-10(15-16)13-7-5-8-9(4-6(7)12)18-11(17)14-8/h2-5H,12H2,1H3,(H,13,15)(H,14,17)
InChIKeyYKYBYUIHKKJDRS-UHFFFAOYSA-N
XLogP1.18
TPSA101.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(1-methylpyrazol-3-yl)amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[(1-methylpyrazol-3-yl)amino]-3H-1,3-benzoxazol-2-one (CID 115425770) is 6-amino-5-[(1-methylpyrazol-3-yl)amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[(1-methylpyrazol-3-yl)amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[(1-methylpyrazol-3-yl)amino]-3H-1,3-benzoxazol-2-one is Cn1ccc(Nc2cc3[nH]c(=O)oc3cc2N)n1.
What is the InChIKey of 6-amino-5-[(1-methylpyrazol-3-yl)amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is YKYBYUIHKKJDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c1-16-3-2-10(15-16)13-7-5-8-9(4-6(7)12)18-11(17)14-8/h2-5H,12H2,1H3,(H,13,15)(H,14,17).
What are the key properties of 6-amino-5-[(1-methylpyrazol-3-yl)amino]-3H-1,3-benzoxazol-2-one?
6-amino-5-[(1-methylpyrazol-3-yl)amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 245.24 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(1-methylpyrazol-3-yl)amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).