diethyl 1-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-iodopyrazole-4,5-dicarboxylate

C19H28IN3O6 — CID 118062403

About diethyl 1-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-iodopyrazole-4,5-dicarboxylate

diethyl 1-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-iodopyrazole-4,5-dicarboxylate (PubChem CID 118062403) has the molecular formula C19H28IN3O6 and a molecular weight of 521.35 g/mol. Its IUPAC name is diethyl 1-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-iodopyrazole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 1-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-iodopyrazole-4,5-dicarboxylate
• PubChem CID: 118062403
• Molecular Formula: C19H28IN3O6
• Molecular Weight: 521.35 g/mol
• Exact Mass: 521.10
• IUPAC Name: diethyl 1-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-iodopyrazole-4,5-dicarboxylate
• SMILES: CCOC(=O)c1c(I)nn(CC(NC(=O)OC(C)(C)C)C2CC2)c1C(=O)OCC
• InChI: InChI=1S/C19H28IN3O6/c1-6-27-16(24)13-14(17(25)28-7-2)23(22-15(13)20)10-12(11-8-9-11)21-18(26)29-19(3,4)5/h11-12H,6-10H2,1-5H3,(H,21,26)
• InChIKey: CIHMYRDNORRRPH-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.35
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-iodopyrazole-4,5-dicarboxylate?

The IUPAC name of diethyl 1-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-iodopyrazole-4,5-dicarboxylate (CID 118062403) is diethyl 1-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-iodopyrazole-4,5-dicarboxylate.

What is the SMILES notation for diethyl 1-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-iodopyrazole-4,5-dicarboxylate?

The canonical SMILES for diethyl 1-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-iodopyrazole-4,5-dicarboxylate is CCOC(=O)c1c(I)nn(CC(NC(=O)OC(C)(C)C)C2CC2)c1C(=O)OCC.

What is the InChIKey of diethyl 1-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-iodopyrazole-4,5-dicarboxylate?

The InChIKey is CIHMYRDNORRRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28IN3O6/c1-6-27-16(24)13-14(17(25)28-7-2)23(22-15(13)20)10-12(11-8-9-11)21-18(26)29-19(3,4)5/h11-12H,6-10H2,1-5H3,(H,21,26).

What are the key properties of diethyl 1-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-iodopyrazole-4,5-dicarboxylate?

diethyl 1-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-iodopyrazole-4,5-dicarboxylate has a molecular weight of 521.35 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 1-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-iodopyrazole-4,5-dicarboxylate is sourced from PubChem (CID 118062403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).