6-[4-bromo-3-(dimethylamino)-1H-pyrazol-5-yl]-4H-1,4-benzoxazin-3-one

C13H13BrN4O2 — CID 116826059

IUPAC6-[4-bromo-3-(dimethylamino)-1H-pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
SMILESCN(C)c1n[nH]c(-c2ccc3c(c2)NC(=O)CO3)c1Br
InChIInChI=1S/C13H13BrN4O2/c1-18(2)13-11(14)12(16-17-13)7-3-4-9-8(5-7)15-10(19)6-20-9/h3-5H,6H2,1-2H3,(H,15,19)(H,16,17)
InChIKeyVHBLHOOSTYOVTF-UHFFFAOYSA-N
MW337.18 g/mol
LogP2.24
Rot. Bonds2

About 6-[4-bromo-3-(dimethylamino)-1H-pyrazol-5-yl]-4H-1,4-benzoxazin-3-one

6-[4-bromo-3-(dimethylamino)-1H-pyrazol-5-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 116826059) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 6-[4-bromo-3-(dimethylamino)-1H-pyrazol-5-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-bromo-3-(dimethylamino)-1H-pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
PubChem CID116826059
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name6-[4-bromo-3-(dimethylamino)-1H-pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
SMILESCN(C)c1n[nH]c(-c2ccc3c(c2)NC(=O)CO3)c1Br
InChIInChI=1S/C13H13BrN4O2/c1-18(2)13-11(14)12(16-17-13)7-3-4-9-8(5-7)15-10(19)6-20-9/h3-5H,6H2,1-2H3,(H,15,19)(H,16,17)
InChIKeyVHBLHOOSTYOVTF-UHFFFAOYSA-N
XLogP2.24
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(5-amino-4-bromo-1-methylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one
CID 84605322
6-[2-(methylamino)-1,3-oxazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 116832523
6-(5-piperidin-4-yl-1,2-oxazol-3-yl)-4H-1,4-benzoxazin-3-one
CID 177226835
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-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 116968112
3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride
CID 82371348
6-[6-(4-chlorophenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one
CID 86093145
6-(7-methylimidazo[1,2-a]pyridin-2-yl)-4H-1,4-benzoxazin-3-one chloride
CID 53350664
6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one
CID 44722490
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-(5-ethyl-2-sulfanylidene-3H-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 82362812

Frequently Asked Questions

What is the IUPAC name of 6-[4-bromo-3-(dimethylamino)-1H-pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-bromo-3-(dimethylamino)-1H-pyrazol-5-yl]-4H-1,4-benzoxazin-3-one (CID 116826059) is 6-[4-bromo-3-(dimethylamino)-1H-pyrazol-5-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-bromo-3-(dimethylamino)-1H-pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-bromo-3-(dimethylamino)-1H-pyrazol-5-yl]-4H-1,4-benzoxazin-3-one is CN(C)c1n[nH]c(-c2ccc3c(c2)NC(=O)CO3)c1Br.
What is the InChIKey of 6-[4-bromo-3-(dimethylamino)-1H-pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is VHBLHOOSTYOVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-18(2)13-11(14)12(16-17-13)7-3-4-9-8(5-7)15-10(19)6-20-9/h3-5H,6H2,1-2H3,(H,15,19)(H,16,17).
What are the key properties of 6-[4-bromo-3-(dimethylamino)-1H-pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
6-[4-bromo-3-(dimethylamino)-1H-pyrazol-5-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 337.18 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-bromo-3-(dimethylamino)-1H-pyrazol-5-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116826059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).