6-[4-bromo-5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-methyl-1,3-benzoxazol-2-one

C13H13BrN4O2 — CID 84611108

IUPAC6-[4-bromo-5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCNCc1[nH]nc(-c2ccc3c(c2)oc(=O)n3C)c1Br
InChIInChI=1S/C13H13BrN4O2/c1-15-6-8-11(14)12(17-16-8)7-3-4-9-10(5-7)20-13(19)18(9)2/h3-5,15H,6H2,1-2H3,(H,16,17)
InChIKeyJSNAVBHXMSDCID-UHFFFAOYSA-N
MW337.18 g/mol
LogP2.00
Rot. Bonds3

About 6-[4-bromo-5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-methyl-1,3-benzoxazol-2-one

6-[4-bromo-5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 84611108) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 6-[4-bromo-5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-bromo-5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID84611108
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name6-[4-bromo-5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCNCc1[nH]nc(-c2ccc3c(c2)oc(=O)n3C)c1Br
InChIInChI=1S/C13H13BrN4O2/c1-15-6-8-11(14)12(17-16-8)7-3-4-9-10(5-7)20-13(19)18(9)2/h3-5,15H,6H2,1-2H3,(H,16,17)
InChIKeyJSNAVBHXMSDCID-UHFFFAOYSA-N
XLogP2.00
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-bromo-5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-bromo-5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-methyl-1,3-benzoxazol-2-one (CID 84611108) is 6-[4-bromo-5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-bromo-5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-bromo-5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-methyl-1,3-benzoxazol-2-one is CNCc1[nH]nc(-c2ccc3c(c2)oc(=O)n3C)c1Br.
What is the InChIKey of 6-[4-bromo-5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is JSNAVBHXMSDCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-15-6-8-11(14)12(17-16-8)7-3-4-9-10(5-7)20-13(19)18(9)2/h3-5,15H,6H2,1-2H3,(H,16,17).
What are the key properties of 6-[4-bromo-5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-methyl-1,3-benzoxazol-2-one?
6-[4-bromo-5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 337.18 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-bromo-5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 84611108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).