tert-butyl 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoate

C29H30N4O5 — CID 166554729

About tert-butyl 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoate

tert-butyl 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoate (PubChem CID 166554729) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoate
• PubChem CID: 166554729
• Molecular Formula: C29H30N4O5
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.22
• IUPAC Name: tert-butyl 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoate
• SMILES: CCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3ccc(C(=O)OC(C)(C)C)cc3)c2)c1=O
• InChI: InChI=1S/C29H30N4O5/c1-6-37-25-10-8-7-9-24(25)30-31-26-18(2)32-33(27(26)35)22-15-21(16-23(34)17-22)19-11-13-20(14-12-19)28(36)38-29(3,4)5/h7-17,32,34H,6H2,1-5H3/b31-30+
• InChIKey: OYKXIVQYQRRXFO-NVQSTNCTSA-N
• XLogP: 6.62
• TPSA: 118.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoate?

The IUPAC name of tert-butyl 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoate (CID 166554729) is tert-butyl 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoate.

What is the SMILES notation for tert-butyl 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoate?

The canonical SMILES for tert-butyl 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoate is CCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3ccc(C(=O)OC(C)(C)C)cc3)c2)c1=O.

What is the InChIKey of tert-butyl 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoate?

The InChIKey is OYKXIVQYQRRXFO-NVQSTNCTSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-6-37-25-10-8-7-9-24(25)30-31-26-18(2)32-33(27(26)35)22-15-21(16-23(34)17-22)19-11-13-20(14-12-19)28(36)38-29(3,4)5/h7-17,32,34H,6H2,1-5H3/b31-30+.

What are the key properties of tert-butyl 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoate?

tert-butyl 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoate has a molecular weight of 514.58 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoate is sourced from PubChem (CID 166554729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).