ethyl 1-[2-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]piperidine-4-carboxylate

C30H31N3O7 — CID 5128968

About ethyl 1-[2-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]piperidine-4-carboxylate (PubChem CID 5128968) has the molecular formula C30H31N3O7 and a molecular weight of 545.59 g/mol. Its IUPAC name is ethyl 1-[2-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]piperidine-4-carboxylate
• PubChem CID: 5128968
• Molecular Formula: C30H31N3O7
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.22
• IUPAC Name: ethyl 1-[2-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)COC(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C30H31N3O7/c1-2-37-30(36)21-12-14-32(15-13-21)27(34)20-40-28(35)11-9-23-19-33(24-6-4-3-5-7-24)31-29(23)22-8-10-25-26(18-22)39-17-16-38-25/h3-11,18-19,21H,2,12-17,20H2,1H3
• InChIKey: HBGFUIRVORMQKT-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 109.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[2-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]piperidine-4-carboxylate (CID 5128968) is ethyl 1-[2-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)CC1.

What is the InChIKey of ethyl 1-[2-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]piperidine-4-carboxylate?

The InChIKey is HBGFUIRVORMQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O7/c1-2-37-30(36)21-12-14-32(15-13-21)27(34)20-40-28(35)11-9-23-19-33(24-6-4-3-5-7-24)31-29(23)22-8-10-25-26(18-22)39-17-16-38-25/h3-11,18-19,21H,2,12-17,20H2,1H3.

What are the key properties of ethyl 1-[2-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]piperidine-4-carboxylate?

ethyl 1-[2-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]piperidine-4-carboxylate has a molecular weight of 545.59 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 5128968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).