1-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-3-decylurea

C26H39ClN6O — CID 58819411

About 1-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-3-decylurea

1-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-3-decylurea (PubChem CID 58819411) has the molecular formula C26H39ClN6O and a molecular weight of 487.09 g/mol. Its IUPAC name is 1-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-3-decylurea.

Molecular Properties

• Compound Name: 1-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-3-decylurea
• PubChem CID: 58819411
• Molecular Formula: C26H39ClN6O
• Molecular Weight: 487.09 g/mol
• Exact Mass: 486.29
• IUPAC Name: 1-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-3-decylurea
• SMILES: CCCCCCCCCCNC(=O)Nc1cc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)ccc1C
• InChI: InChI=1S/C26H39ClN6O/c1-6-7-8-9-10-11-12-13-16-28-25(34)29-20-17-19(15-14-18(20)2)23-30-24-21(27)22(26(3,4)5)31-33(24)32-23/h14-15,17,31H,6-13,16H2,1-5H3,(H2,28,29,34)
• InChIKey: DLFSOBLJRHGEAY-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 87.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.09
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-3-decylurea?

The IUPAC name of 1-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-3-decylurea (CID 58819411) is 1-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-3-decylurea.

What is the SMILES notation for 1-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-3-decylurea?

The canonical SMILES for 1-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-3-decylurea is CCCCCCCCCCNC(=O)Nc1cc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)ccc1C.

What is the InChIKey of 1-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-3-decylurea?

The InChIKey is DLFSOBLJRHGEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39ClN6O/c1-6-7-8-9-10-11-12-13-16-28-25(34)29-20-17-19(15-14-18(20)2)23-30-24-21(27)22(26(3,4)5)31-33(24)32-23/h14-15,17,31H,6-13,16H2,1-5H3,(H2,28,29,34).

What are the key properties of 1-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-3-decylurea?

1-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-3-decylurea has a molecular weight of 487.09 g/mol, XLogP of 7.25, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-3-decylurea is sourced from PubChem (CID 58819411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).