5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-ethyl-3-methylpyrazole-4,5-diamine

C15H19BrN4O — CID 104702039

About 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-ethyl-3-methylpyrazole-4,5-diamine

5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-ethyl-3-methylpyrazole-4,5-diamine (PubChem CID 104702039) has the molecular formula C15H19BrN4O and a molecular weight of 351.25 g/mol. Its IUPAC name is 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-ethyl-3-methylpyrazole-4,5-diamine.

Molecular Properties

• Compound Name: 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-ethyl-3-methylpyrazole-4,5-diamine
• PubChem CID: 104702039
• Molecular Formula: C15H19BrN4O
• Molecular Weight: 351.25 g/mol
• Exact Mass: 350.07
• IUPAC Name: 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-ethyl-3-methylpyrazole-4,5-diamine
• SMILES: CCn1nc(C)c(N)c1NCc1cc(Br)cc2c1OCC2
• InChI: InChI=1S/C15H19BrN4O/c1-3-20-15(13(17)9(2)19-20)18-8-11-7-12(16)6-10-4-5-21-14(10)11/h6-7,18H,3-5,8,17H2,1-2H3
• InChIKey: LKICOVVCOCHZCY-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 65.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.25
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-ethyl-3-methylpyrazole-4,5-diamine?

The IUPAC name of 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-ethyl-3-methylpyrazole-4,5-diamine (CID 104702039) is 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-ethyl-3-methylpyrazole-4,5-diamine.

What is the SMILES notation for 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-ethyl-3-methylpyrazole-4,5-diamine?

The canonical SMILES for 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-ethyl-3-methylpyrazole-4,5-diamine is CCn1nc(C)c(N)c1NCc1cc(Br)cc2c1OCC2.

What is the InChIKey of 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-ethyl-3-methylpyrazole-4,5-diamine?

The InChIKey is LKICOVVCOCHZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O/c1-3-20-15(13(17)9(2)19-20)18-8-11-7-12(16)6-10-4-5-21-14(10)11/h6-7,18H,3-5,8,17H2,1-2H3.

What are the key properties of 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-ethyl-3-methylpyrazole-4,5-diamine?

5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-ethyl-3-methylpyrazole-4,5-diamine has a molecular weight of 351.25 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-ethyl-3-methylpyrazole-4,5-diamine is sourced from PubChem (CID 104702039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).