7-amino-6-(1-methylpyrazol-4-yl)oxy-4H-1,4-benzoxazin-3-one

C12H12N4O3 — CID 116792304

IUPAC7-amino-6-(1-methylpyrazol-4-yl)oxy-4H-1,4-benzoxazin-3-one
SMILESCn1cc(Oc2cc3c(cc2N)OCC(=O)N3)cn1
InChIInChI=1S/C12H12N4O3/c1-16-5-7(4-14-16)19-10-3-9-11(2-8(10)13)18-6-12(17)15-9/h2-5H,6,13H2,1H3,(H,15,17)
InChIKeyAFGGVVBGJVLFMH-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.13
Rot. Bonds2

About 7-amino-6-(1-methylpyrazol-4-yl)oxy-4H-1,4-benzoxazin-3-one

7-amino-6-(1-methylpyrazol-4-yl)oxy-4H-1,4-benzoxazin-3-one (PubChem CID 116792304) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 7-amino-6-(1-methylpyrazol-4-yl)oxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-(1-methylpyrazol-4-yl)oxy-4H-1,4-benzoxazin-3-one
PubChem CID116792304
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name7-amino-6-(1-methylpyrazol-4-yl)oxy-4H-1,4-benzoxazin-3-one
SMILESCn1cc(Oc2cc3c(cc2N)OCC(=O)N3)cn1
InChIInChI=1S/C12H12N4O3/c1-16-5-7(4-14-16)19-10-3-9-11(2-8(10)13)18-6-12(17)15-9/h2-5H,6,13H2,1H3,(H,15,17)
InChIKeyAFGGVVBGJVLFMH-UHFFFAOYSA-N
XLogP1.13
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-amino-6-(3-chlorophenoxy)-4H-1,4-benzoxazin-3-one
CID 43479385
7-amino-6-[4-(hydroxymethyl)phenoxy]-4H-1,4-benzoxazin-3-one
CID 61228361
7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 80685011
7-amino-6-(2-iodophenoxy)-4H-1,4-benzoxazin-3-one
CID 43479561
7-amino-6-(2,5-dichlorophenoxy)-4H-1,4-benzoxazin-3-one
CID 43479367
7-amino-6-(2,5-difluorophenoxy)-4H-1,4-benzoxazin-3-one
CID 63268729
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one
CID 43479396
7-amino-6-(2-bromo-4-fluorophenoxy)-4H-1,4-benzoxazin-3-one
CID 43479365
6-amino-7-methyl-4H-1,4-benzoxazin-3-one
CID 16765287
7-amino-6-(oxolan-3-yloxy)-4H-1,4-benzoxazin-3-one
CID 55218657
7-amino-6-(1-ethylpyrazol-4-yl)oxy-3,4-dihydro-1H-quinolin-2-one
CID 116800289

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(1-methylpyrazol-4-yl)oxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-(1-methylpyrazol-4-yl)oxy-4H-1,4-benzoxazin-3-one (CID 116792304) is 7-amino-6-(1-methylpyrazol-4-yl)oxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-(1-methylpyrazol-4-yl)oxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-(1-methylpyrazol-4-yl)oxy-4H-1,4-benzoxazin-3-one is Cn1cc(Oc2cc3c(cc2N)OCC(=O)N3)cn1.
What is the InChIKey of 7-amino-6-(1-methylpyrazol-4-yl)oxy-4H-1,4-benzoxazin-3-one?
The InChIKey is AFGGVVBGJVLFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-16-5-7(4-14-16)19-10-3-9-11(2-8(10)13)18-6-12(17)15-9/h2-5H,6,13H2,1H3,(H,15,17).
What are the key properties of 7-amino-6-(1-methylpyrazol-4-yl)oxy-4H-1,4-benzoxazin-3-one?
7-amino-6-(1-methylpyrazol-4-yl)oxy-4H-1,4-benzoxazin-3-one has a molecular weight of 260.25 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(1-methylpyrazol-4-yl)oxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116792304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).