3-(4-carbonochloridoyl-4-fluoropiperidin-1-yl)propyl 3-(ethoxycarbonylamino)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate

C20H29ClFN5O5 — CID 166984351

About 3-(4-carbonochloridoyl-4-fluoropiperidin-1-yl)propyl 3-(ethoxycarbonylamino)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate

3-(4-carbonochloridoyl-4-fluoropiperidin-1-yl)propyl 3-(ethoxycarbonylamino)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate (PubChem CID 166984351) has the molecular formula C20H29ClFN5O5 and a molecular weight of 473.93 g/mol. Its IUPAC name is 3-(4-carbonochloridoyl-4-fluoropiperidin-1-yl)propyl 3-(ethoxycarbonylamino)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: 3-(4-carbonochloridoyl-4-fluoropiperidin-1-yl)propyl 3-(ethoxycarbonylamino)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
• PubChem CID: 166984351
• Molecular Formula: C20H29ClFN5O5
• Molecular Weight: 473.93 g/mol
• Exact Mass: 473.18
• IUPAC Name: 3-(4-carbonochloridoyl-4-fluoropiperidin-1-yl)propyl 3-(ethoxycarbonylamino)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
• SMILES: CCOC(=O)Nc1nn(C(=O)OCCCN2CCC(F)(C(=O)Cl)CC2)c2c1CNC2(C)C
• InChI: InChI=1S/C20H29ClFN5O5/c1-4-31-17(29)24-15-13-12-23-19(2,3)14(13)27(25-15)18(30)32-11-5-8-26-9-6-20(22,7-10-26)16(21)28/h23H,4-12H2,1-3H3,(H,24,25,29)
• InChIKey: INCRJDLTARNCDZ-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.93
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbonochloridoyl-4-fluoropiperidin-1-yl)propyl 3-(ethoxycarbonylamino)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?

The IUPAC name of 3-(4-carbonochloridoyl-4-fluoropiperidin-1-yl)propyl 3-(ethoxycarbonylamino)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate (CID 166984351) is 3-(4-carbonochloridoyl-4-fluoropiperidin-1-yl)propyl 3-(ethoxycarbonylamino)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate.

What is the SMILES notation for 3-(4-carbonochloridoyl-4-fluoropiperidin-1-yl)propyl 3-(ethoxycarbonylamino)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?

The canonical SMILES for 3-(4-carbonochloridoyl-4-fluoropiperidin-1-yl)propyl 3-(ethoxycarbonylamino)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate is CCOC(=O)Nc1nn(C(=O)OCCCN2CCC(F)(C(=O)Cl)CC2)c2c1CNC2(C)C.

What is the InChIKey of 3-(4-carbonochloridoyl-4-fluoropiperidin-1-yl)propyl 3-(ethoxycarbonylamino)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?

The InChIKey is INCRJDLTARNCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClFN5O5/c1-4-31-17(29)24-15-13-12-23-19(2,3)14(13)27(25-15)18(30)32-11-5-8-26-9-6-20(22,7-10-26)16(21)28/h23H,4-12H2,1-3H3,(H,24,25,29).

What are the key properties of 3-(4-carbonochloridoyl-4-fluoropiperidin-1-yl)propyl 3-(ethoxycarbonylamino)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?

3-(4-carbonochloridoyl-4-fluoropiperidin-1-yl)propyl 3-(ethoxycarbonylamino)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate has a molecular weight of 473.93 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-carbonochloridoyl-4-fluoropiperidin-1-yl)propyl 3-(ethoxycarbonylamino)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate is sourced from PubChem (CID 166984351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).