Tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine

C₃₂H₄₈N₄O₃ — CID 153336861

About Tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine

Tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine (PubChem CID 153336861) has the molecular formula C₃₂H₄₈N₄O₃ and a molecular weight of 536.76 g/mol. Its IUPAC name is tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine.

Molecular Properties

• Compound Name: Tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine
• PubChem CID: 153336861
• Molecular Formula: C₃₂H₄₈N₄O₃
• Molecular Weight: 536.76 g/mol
• Exact Mass: 536.37
• IUPAC Name: tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine
• SMILES: CC.CC(C)(C)OC(=O)n1nccc1-c1cccc(NC(=O)c2cccc(C(C)(C)C)c2)c1.CCCNCC
• InChI: InChI=1S/C25H29N3O3.C5H13N.C2H6/c1-24(2,3)19-11-7-10-18(15-19)22(29)27-20-12-8-9-17(16-20)21-13-14-26-28(21)23(30)31-25(4,5)6;1-3-5-6-4-2;1-2/h7-16H,1-6H3,(H,27,29);6H,3-5H2,1-2H3;1-2H3
• InChIKey: QSZCUHHHLXCSQN-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.76
LogP ≤ 5	7.92
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 Tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine?

The IUPAC name of Tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine (CID 153336861) is tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine.

What is the SMILES notation for Tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine?

The canonical SMILES for Tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine is CC.CC(C)(C)OC(=O)n1nccc1-c1cccc(NC(=O)c2cccc(C(C)(C)C)c2)c1.CCCNCC.

What is the InChIKey of Tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine?

The InChIKey is QSZCUHHHLXCSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3.C5H13N.C2H6/c1-24(2,3)19-11-7-10-18(15-19)22(29)27-20-12-8-9-17(16-20)21-13-14-26-28(21)23(30)31-25(4,5)6;1-3-5-6-4-2;1-2/h7-16H,1-6H3,(H,27,29);6H,3-5H2,1-2H3;1-2H3.

What are the key properties of Tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine?

Tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine has a molecular weight of 536.76 g/mol, XLogP of 7.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine is sourced from PubChem (CID 153336861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153336861 — identifiers, structure, computed properties (public domain)

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