ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate

C27H29N3O4 — CID 155532795

About ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate

ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate (PubChem CID 155532795) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate
• PubChem CID: 155532795
• Molecular Formula: C27H29N3O4
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.22
• IUPAC Name: ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate
• SMILES: C/C=C/C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)OCC)C1
• InChI: InChI=1S/C27H29N3O4/c1-3-9-26(31)29-17-8-10-21(19-29)30-25(27(32)33-4-2)18-24(28-30)20-13-15-23(16-14-20)34-22-11-6-5-7-12-22/h3,5-7,9,11-16,18,21H,4,8,10,17,19H2,1-2H3/b9-3+
• InChIKey: NPFFOXBABMAGKN-YCRREMRBSA-N
• XLogP: 5.26
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate?

The IUPAC name of ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate (CID 155532795) is ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate.

What is the SMILES notation for ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate?

The canonical SMILES for ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate is C/C=C/C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)OCC)C1.

What is the InChIKey of ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate?

The InChIKey is NPFFOXBABMAGKN-YCRREMRBSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-3-9-26(31)29-17-8-10-21(19-29)30-25(27(32)33-4-2)18-24(28-30)20-13-15-23(16-14-20)34-22-11-6-5-7-12-22/h3,5-7,9,11-16,18,21H,4,8,10,17,19H2,1-2H3/b9-3+.

What are the key properties of ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate?

ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 155532795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).