3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide

C18H23BrN6O — CID 91947565

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide (PubChem CID 91947565) has the molecular formula C18H23BrN6O and a molecular weight of 419.33 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide.

Molecular Properties

• Compound Name: 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
• PubChem CID: 91947565
• Molecular Formula: C18H23BrN6O
• Molecular Weight: 419.33 g/mol
• Exact Mass: 418.11
• IUPAC Name: 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
• SMILES: Cc1nn(CC(C)C(=O)NCCCc2nnc3ccccn23)c(C)c1Br
• InChI: InChI=1S/C18H23BrN6O/c1-12(11-25-14(3)17(19)13(2)23-25)18(26)20-9-6-8-16-22-21-15-7-4-5-10-24(15)16/h4-5,7,10,12H,6,8-9,11H2,1-3H3,(H,20,26)
• InChIKey: VCTWSBVTDWBHNE-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.33
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?

The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide (CID 91947565) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide.

What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?

The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide is Cc1nn(CC(C)C(=O)NCCCc2nnc3ccccn23)c(C)c1Br.

What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?

The InChIKey is VCTWSBVTDWBHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN6O/c1-12(11-25-14(3)17(19)13(2)23-25)18(26)20-9-6-8-16-22-21-15-7-4-5-10-24(15)16/h4-5,7,10,12H,6,8-9,11H2,1-3H3,(H,20,26).

What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide has a molecular weight of 419.33 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide is sourced from PubChem (CID 91947565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).