6-(5-amino-4-bromo-1-methylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one

C12H11BrN4O2 — CID 84605322

IUPAC6-(5-amino-4-bromo-1-methylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one
SMILESCn1nc(-c2ccc3c(c2)NC(=O)CO3)c(Br)c1N
InChIInChI=1S/C12H11BrN4O2/c1-17-12(14)10(13)11(16-17)6-2-3-8-7(4-6)15-9(18)5-19-8/h2-4H,5,14H2,1H3,(H,15,18)
InChIKeyBSVUIQGMYJCSGQ-UHFFFAOYSA-N
MW323.15 g/mol
LogP1.76
Rot. Bonds1

About 6-(5-amino-4-bromo-1-methylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one

6-(5-amino-4-bromo-1-methylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 84605322) has the molecular formula C12H11BrN4O2 and a molecular weight of 323.15 g/mol. Its IUPAC name is 6-(5-amino-4-bromo-1-methylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(5-amino-4-bromo-1-methylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one
PubChem CID84605322
Molecular FormulaC12H11BrN4O2
Molecular Weight323.15 g/mol
Exact Mass322.01
IUPAC Name6-(5-amino-4-bromo-1-methylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one
SMILESCn1nc(-c2ccc3c(c2)NC(=O)CO3)c(Br)c1N
InChIInChI=1S/C12H11BrN4O2/c1-17-12(14)10(13)11(16-17)6-2-3-8-7(4-6)15-9(18)5-19-8/h2-4H,5,14H2,1H3,(H,15,18)
InChIKeyBSVUIQGMYJCSGQ-UHFFFAOYSA-N
XLogP1.76
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one
CID 1472754
6-[4-bromo-3-(dimethylamino)-1H-pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
CID 116826059
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
6-(2-amino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 2061961
6-(4-oxo-3-phenylphthalazin-1-yl)-4H-1,4-benzoxazin-3-one
CID 1472682
6-[5-(aminomethyl)-1-ethylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one
CID 84761603
6-[1-(2-methylphenyl)-4-phenylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one
CID 56641349
6-[3-(2-aminoethyl)-1,2-oxazol-5-yl]-4H-1,4-benzoxazin-3-one
CID 82483845
6-[5-(3-chlorophenyl)-2H-triazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 10215193
6-[3-(aminomethyl)-8-methylimidazo[1,2-a]pyridin-2-yl]-4H-1,4-benzoxazin-3-one
CID 39199500
6-(5-pyridin-2-yl-2H-triazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 10085761
6-(2,5-diphenyl-1H-imidazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 56641613

Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-4-bromo-1-methylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(5-amino-4-bromo-1-methylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one (CID 84605322) is 6-(5-amino-4-bromo-1-methylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(5-amino-4-bromo-1-methylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(5-amino-4-bromo-1-methylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one is Cn1nc(-c2ccc3c(c2)NC(=O)CO3)c(Br)c1N.
What is the InChIKey of 6-(5-amino-4-bromo-1-methylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is BSVUIQGMYJCSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2/c1-17-12(14)10(13)11(16-17)6-2-3-8-7(4-6)15-9(18)5-19-8/h2-4H,5,14H2,1H3,(H,15,18).
What are the key properties of 6-(5-amino-4-bromo-1-methylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one?
6-(5-amino-4-bromo-1-methylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 323.15 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-4-bromo-1-methylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 84605322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).