N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[(6-ethyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)oxy]benzamide

C35H49N5O3 — CID 18716984

About N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[(6-ethyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)oxy]benzamide

N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[(6-ethyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)oxy]benzamide (PubChem CID 18716984) has the molecular formula C35H49N5O3 and a molecular weight of 587.81 g/mol. Its IUPAC name is N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[(6-ethyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)oxy]benzamide.

Molecular Properties

• Compound Name: N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[(6-ethyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)oxy]benzamide
• PubChem CID: 18716984
• Molecular Formula: C35H49N5O3
• Molecular Weight: 587.81 g/mol
• Exact Mass: 587.38
• IUPAC Name: N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[(6-ethyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)oxy]benzamide
• SMILES: CCc1[nH]n2nc(C(C)C)nc2c1Oc1ccc(C(=O)NCCCOc2ccc(C(C)(C)CC)cc2C(C)(C)CC)cc1
• InChI: InChI=1S/C35H49N5O3/c1-10-28-30(32-37-31(23(4)5)39-40(32)38-28)43-26-17-14-24(15-18-26)33(41)36-20-13-21-42-29-19-16-25(34(6,7)11-2)22-27(29)35(8,9)12-3/h14-19,22-23,38H,10-13,20-21H2,1-9H3,(H,36,41)
• InChIKey: VHBNEXUJWGAMRP-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.81
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
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 N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[(6-ethyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)oxy]benzamide?

The IUPAC name of N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[(6-ethyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)oxy]benzamide (CID 18716984) is N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[(6-ethyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)oxy]benzamide.

What is the SMILES notation for N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[(6-ethyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)oxy]benzamide?

The canonical SMILES for N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[(6-ethyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)oxy]benzamide is CCc1[nH]n2nc(C(C)C)nc2c1Oc1ccc(C(=O)NCCCOc2ccc(C(C)(C)CC)cc2C(C)(C)CC)cc1.

What is the InChIKey of N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[(6-ethyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)oxy]benzamide?

The InChIKey is VHBNEXUJWGAMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O3/c1-10-28-30(32-37-31(23(4)5)39-40(32)38-28)43-26-17-14-24(15-18-26)33(41)36-20-13-21-42-29-19-16-25(34(6,7)11-2)22-27(29)35(8,9)12-3/h14-19,22-23,38H,10-13,20-21H2,1-9H3,(H,36,41).

What are the key properties of N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[(6-ethyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)oxy]benzamide?

N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[(6-ethyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)oxy]benzamide has a molecular weight of 587.81 g/mol, XLogP of 8.11, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[(6-ethyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)oxy]benzamide is sourced from PubChem (CID 18716984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).