2-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-propan-2-ylphenoxy]-N-methylsulfonyldecanamide

C33H54N6O4S — CID 18731193

About 2-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-propan-2-ylphenoxy]-N-methylsulfonyldecanamide

2-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-propan-2-ylphenoxy]-N-methylsulfonyldecanamide (PubChem CID 18731193) has the molecular formula C33H54N6O4S and a molecular weight of 630.90 g/mol. Its IUPAC name is 2-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-propan-2-ylphenoxy]-N-methylsulfonyldecanamide.

Molecular Properties

• Compound Name: 2-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-propan-2-ylphenoxy]-N-methylsulfonyldecanamide
• PubChem CID: 18731193
• Molecular Formula: C33H54N6O4S
• Molecular Weight: 630.90 g/mol
• Exact Mass: 630.39
• IUPAC Name: 2-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-propan-2-ylphenoxy]-N-methylsulfonyldecanamide
• SMILES: CCCCCCCCC(Oc1ccc(C(C)C)cc1CNCC(C)(C)c1nnc2cc(C(C)(C)C)[nH]n12)C(=O)NS(C)(=O)=O
• InChI: InChI=1S/C33H54N6O4S/c1-10-11-12-13-14-15-16-27(30(40)38-44(9,41)42)43-26-18-17-24(23(2)3)19-25(26)21-34-22-33(7,8)31-36-35-29-20-28(32(4,5)6)37-39(29)31/h17-20,23,27,34,37H,10-16,21-22H2,1-9H3,(H,38,40)
• InChIKey: JUGYGGWEPWIDAQ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.90
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-propan-2-ylphenoxy]-N-methylsulfonyldecanamide?

The IUPAC name of 2-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-propan-2-ylphenoxy]-N-methylsulfonyldecanamide (CID 18731193) is 2-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-propan-2-ylphenoxy]-N-methylsulfonyldecanamide.

What is the SMILES notation for 2-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-propan-2-ylphenoxy]-N-methylsulfonyldecanamide?

The canonical SMILES for 2-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-propan-2-ylphenoxy]-N-methylsulfonyldecanamide is CCCCCCCCC(Oc1ccc(C(C)C)cc1CNCC(C)(C)c1nnc2cc(C(C)(C)C)[nH]n12)C(=O)NS(C)(=O)=O.

What is the InChIKey of 2-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-propan-2-ylphenoxy]-N-methylsulfonyldecanamide?

The InChIKey is JUGYGGWEPWIDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N6O4S/c1-10-11-12-13-14-15-16-27(30(40)38-44(9,41)42)43-26-18-17-24(23(2)3)19-25(26)21-34-22-33(7,8)31-36-35-29-20-28(32(4,5)6)37-39(29)31/h17-20,23,27,34,37H,10-16,21-22H2,1-9H3,(H,38,40).

What are the key properties of 2-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-propan-2-ylphenoxy]-N-methylsulfonyldecanamide?

2-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-propan-2-ylphenoxy]-N-methylsulfonyldecanamide has a molecular weight of 630.90 g/mol, XLogP of 6.12, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-propan-2-ylphenoxy]-N-methylsulfonyldecanamide is sourced from PubChem (CID 18731193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).