4-[2-[[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]methyl]-4-cyclohexylphenoxy]butanoic acid

C31H47N5O3 — CID 18731223

About 4-[2-[[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]methyl]-4-cyclohexylphenoxy]butanoic acid

4-[2-[[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]methyl]-4-cyclohexylphenoxy]butanoic acid (PubChem CID 18731223) has the molecular formula C31H47N5O3 and a molecular weight of 537.75 g/mol. Its IUPAC name is 4-[2-[[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]methyl]-4-cyclohexylphenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]methyl]-4-cyclohexylphenoxy]butanoic acid
• PubChem CID: 18731223
• Molecular Formula: C31H47N5O3
• Molecular Weight: 537.75 g/mol
• Exact Mass: 537.37
• IUPAC Name: 4-[2-[[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]methyl]-4-cyclohexylphenoxy]butanoic acid
• SMILES: CC(C)(C)c1cc2nnc(C(C)(C)C(C)(C)NCc3cc(C4CCCCC4)ccc3OCCCC(=O)O)n2[nH]1
• InChI: InChI=1S/C31H47N5O3/c1-29(2,3)25-19-26-33-34-28(36(26)35-25)30(4,5)31(6,7)32-20-23-18-22(21-12-9-8-10-13-21)15-16-24(23)39-17-11-14-27(37)38/h15-16,18-19,21,32,35H,8-14,17,20H2,1-7H3,(H,37,38)
• InChIKey: YOMCTBMOIFLIAN-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 104.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.75
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
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 4-[2-[[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]methyl]-4-cyclohexylphenoxy]butanoic acid?

The IUPAC name of 4-[2-[[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]methyl]-4-cyclohexylphenoxy]butanoic acid (CID 18731223) is 4-[2-[[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]methyl]-4-cyclohexylphenoxy]butanoic acid.

What is the SMILES notation for 4-[2-[[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]methyl]-4-cyclohexylphenoxy]butanoic acid?

The canonical SMILES for 4-[2-[[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]methyl]-4-cyclohexylphenoxy]butanoic acid is CC(C)(C)c1cc2nnc(C(C)(C)C(C)(C)NCc3cc(C4CCCCC4)ccc3OCCCC(=O)O)n2[nH]1.

What is the InChIKey of 4-[2-[[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]methyl]-4-cyclohexylphenoxy]butanoic acid?

The InChIKey is YOMCTBMOIFLIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N5O3/c1-29(2,3)25-19-26-33-34-28(36(26)35-25)30(4,5)31(6,7)32-20-23-18-22(21-12-9-8-10-13-21)15-16-24(23)39-17-11-14-27(37)38/h15-16,18-19,21,32,35H,8-14,17,20H2,1-7H3,(H,37,38).

What are the key properties of 4-[2-[[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]methyl]-4-cyclohexylphenoxy]butanoic acid?

4-[2-[[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]methyl]-4-cyclohexylphenoxy]butanoic acid has a molecular weight of 537.75 g/mol, XLogP of 6.49, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]methyl]-4-cyclohexylphenoxy]butanoic acid is sourced from PubChem (CID 18731223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).