3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol

C24H34Br2N8O — CID 164982935

About 3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol

3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol (PubChem CID 164982935) has the molecular formula C24H34Br2N8O and a molecular weight of 610.40 g/mol. Its IUPAC name is 3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol.

Molecular Properties

• Compound Name: 3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol
• PubChem CID: 164982935
• Molecular Formula: C24H34Br2N8O
• Molecular Weight: 610.40 g/mol
• Exact Mass: 608.12
• IUPAC Name: 3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol
• SMILES: CC(C)Cn1cc(C(O)c2cn(C)nc2Br)cn1.CC(C)Cn1cc(Cc2cn(C)nc2Br)cn1
• InChI: InChI=1S/C12H17BrN4O.C12H17BrN4/c1-8(2)5-17-6-9(4-14-17)11(18)10-7-16(3)15-12(10)13;1-9(2)6-17-7-10(5-14-17)4-11-8-16(3)15-12(11)13/h4,6-8,11,18H,5H2,1-3H3;5,7-9H,4,6H2,1-3H3
• InChIKey: FTEPUBSJJFIKKB-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 91.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.40
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol?

The IUPAC name of 3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol (CID 164982935) is 3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol.

What is the SMILES notation for 3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol?

The canonical SMILES for 3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol is CC(C)Cn1cc(C(O)c2cn(C)nc2Br)cn1.CC(C)Cn1cc(Cc2cn(C)nc2Br)cn1.

What is the InChIKey of 3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol?

The InChIKey is FTEPUBSJJFIKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O.C12H17BrN4/c1-8(2)5-17-6-9(4-14-17)11(18)10-7-16(3)15-12(10)13;1-9(2)6-17-7-10(5-14-17)4-11-8-16(3)15-12(11)13/h4,6-8,11,18H,5H2,1-3H3;5,7-9H,4,6H2,1-3H3.

What are the key properties of 3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol?

3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol has a molecular weight of 610.40 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol is sourced from PubChem (CID 164982935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).