ethyl 4-[3-acetamido-4-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-N-octylanilino]butanoate

C30H45N7O3 — CID 135682075

About ethyl 4-[3-acetamido-4-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-N-octylanilino]butanoate

ethyl 4-[3-acetamido-4-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-N-octylanilino]butanoate (PubChem CID 135682075) has the molecular formula C30H45N7O3 and a molecular weight of 551.74 g/mol. Its IUPAC name is ethyl 4-[3-acetamido-4-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-N-octylanilino]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[3-acetamido-4-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-N-octylanilino]butanoate
• PubChem CID: 135682075
• Molecular Formula: C30H45N7O3
• Molecular Weight: 551.74 g/mol
• Exact Mass: 551.36
• IUPAC Name: ethyl 4-[3-acetamido-4-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-N-octylanilino]butanoate
• SMILES: CCCCCCCCN(CCCC(=O)OCC)c1ccc(/N=N/c2n[nH]c(C(C)(C)C)c2C#N)c(NC(C)=O)c1
• InChI: InChI=1S/C30H45N7O3/c1-7-9-10-11-12-13-18-37(19-14-15-27(39)40-8-2)23-16-17-25(26(20-23)32-22(3)38)33-35-29-24(21-31)28(34-36-29)30(4,5)6/h16-17,20H,7-15,18-19H2,1-6H3,(H,32,38)(H,34,36)/b35-33+
• InChIKey: XZPUJMBOSRERDS-LAPDZXRHSA-N
• XLogP: 7.46
• TPSA: 135.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.74
LogP ≤ 5	7.46
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-acetamido-4-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-N-octylanilino]butanoate?

The IUPAC name of ethyl 4-[3-acetamido-4-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-N-octylanilino]butanoate (CID 135682075) is ethyl 4-[3-acetamido-4-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-N-octylanilino]butanoate.

What is the SMILES notation for ethyl 4-[3-acetamido-4-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-N-octylanilino]butanoate?

The canonical SMILES for ethyl 4-[3-acetamido-4-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-N-octylanilino]butanoate is CCCCCCCCN(CCCC(=O)OCC)c1ccc(/N=N/c2n[nH]c(C(C)(C)C)c2C#N)c(NC(C)=O)c1.

What is the InChIKey of ethyl 4-[3-acetamido-4-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-N-octylanilino]butanoate?

The InChIKey is XZPUJMBOSRERDS-LAPDZXRHSA-N. The full InChI is InChI=1S/C30H45N7O3/c1-7-9-10-11-12-13-18-37(19-14-15-27(39)40-8-2)23-16-17-25(26(20-23)32-22(3)38)33-35-29-24(21-31)28(34-36-29)30(4,5)6/h16-17,20H,7-15,18-19H2,1-6H3,(H,32,38)(H,34,36)/b35-33+.

What are the key properties of ethyl 4-[3-acetamido-4-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-N-octylanilino]butanoate?

ethyl 4-[3-acetamido-4-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-N-octylanilino]butanoate has a molecular weight of 551.74 g/mol, XLogP of 7.46, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-acetamido-4-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-N-octylanilino]butanoate is sourced from PubChem (CID 135682075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).