3-bromo-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol

C22H30Br2N8O — CID 165098500

About 3-bromo-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol

3-bromo-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol (PubChem CID 165098500) has the molecular formula C22H30Br2N8O and a molecular weight of 582.35 g/mol. Its IUPAC name is 3-bromo-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol.

Molecular Properties

• Compound Name: 3-bromo-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol
• PubChem CID: 165098500
• Molecular Formula: C22H30Br2N8O
• Molecular Weight: 582.35 g/mol
• Exact Mass: 580.09
• IUPAC Name: 3-bromo-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol
• SMILES: CCn1cc(C(O)c2cn(C)nc2Br)c(C)n1.CCn1cc(Cc2cn(C)nc2Br)c(C)n1
• InChI: InChI=1S/C11H15BrN4O.C11H15BrN4/c1-4-16-6-8(7(2)13-16)10(17)9-5-15(3)14-11(9)12;1-4-16-7-9(8(2)13-16)5-10-6-15(3)14-11(10)12/h5-6,10,17H,4H2,1-3H3;6-7H,4-5H2,1-3H3
• InChIKey: XXOQWRYUVUJUFL-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 91.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.35
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol?

The IUPAC name of 3-bromo-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol (CID 165098500) is 3-bromo-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol.

What is the SMILES notation for 3-bromo-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol?

The canonical SMILES for 3-bromo-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol is CCn1cc(C(O)c2cn(C)nc2Br)c(C)n1.CCn1cc(Cc2cn(C)nc2Br)c(C)n1.

What is the InChIKey of 3-bromo-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol?

The InChIKey is XXOQWRYUVUJUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O.C11H15BrN4/c1-4-16-6-8(7(2)13-16)10(17)9-5-15(3)14-11(9)12;1-4-16-7-9(8(2)13-16)5-10-6-15(3)14-11(10)12/h5-6,10,17H,4H2,1-3H3;6-7H,4-5H2,1-3H3.

What are the key properties of 3-bromo-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol?

3-bromo-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol has a molecular weight of 582.35 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol is sourced from PubChem (CID 165098500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).