6-bromo-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one

C13H12BrN3O2 — CID 171735607

IUPAC6-bromo-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one
SMILESCn1ccc(COc2cc3c(cc2Br)C(=O)NC3)n1
InChIInChI=1S/C13H12BrN3O2/c1-17-3-2-9(16-17)7-19-12-4-8-6-15-13(18)10(8)5-11(12)14/h2-5H,6-7H2,1H3,(H,15,18)
InChIKeyZUIAXYJHDCVMJJ-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.01
Rot. Bonds3

About 6-bromo-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one

6-bromo-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one (PubChem CID 171735607) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 6-bromo-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-bromo-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one
PubChem CID171735607
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name6-bromo-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one
SMILESCn1ccc(COc2cc3c(cc2Br)C(=O)NC3)n1
InChIInChI=1S/C13H12BrN3O2/c1-17-3-2-9(16-17)7-19-12-4-8-6-15-13(18)10(8)5-11(12)14/h2-5H,6-7H2,1H3,(H,15,18)
InChIKeyZUIAXYJHDCVMJJ-UHFFFAOYSA-N
XLogP2.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-bromo-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-bromo-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one (CID 171735607) is 6-bromo-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-bromo-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-bromo-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one is Cn1ccc(COc2cc3c(cc2Br)C(=O)NC3)n1.
What is the InChIKey of 6-bromo-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is ZUIAXYJHDCVMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-17-3-2-9(16-17)7-19-12-4-8-6-15-13(18)10(8)5-11(12)14/h2-5H,6-7H2,1H3,(H,15,18).
What are the key properties of 6-bromo-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one?
6-bromo-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 322.16 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 171735607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).