propyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate

C21H32FN5O5 — CID 170250697

About propyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate

propyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate (PubChem CID 170250697) has the molecular formula C21H32FN5O5 and a molecular weight of 453.52 g/mol. Its IUPAC name is propyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: propyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
• PubChem CID: 170250697
• Molecular Formula: C21H32FN5O5
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.24
• IUPAC Name: propyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
• SMILES: CCCOC(=O)n1nc(NC(=O)OCC)c2c1C(C)(C)N(C(=O)C1(F)CCN(C)CC1)C2
• InChI: InChI=1S/C21H32FN5O5/c1-6-12-32-19(30)27-15-14(16(24-27)23-18(29)31-7-2)13-26(20(15,3)4)17(28)21(22)8-10-25(5)11-9-21/h6-13H2,1-5H3,(H,23,24,29)
• InChIKey: XVOVSUZQKRXIDT-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?

The IUPAC name of propyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate (CID 170250697) is propyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate.

What is the SMILES notation for propyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?

The canonical SMILES for propyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate is CCCOC(=O)n1nc(NC(=O)OCC)c2c1C(C)(C)N(C(=O)C1(F)CCN(C)CC1)C2.

What is the InChIKey of propyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?

The InChIKey is XVOVSUZQKRXIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN5O5/c1-6-12-32-19(30)27-15-14(16(24-27)23-18(29)31-7-2)13-26(20(15,3)4)17(28)21(22)8-10-25(5)11-9-21/h6-13H2,1-5H3,(H,23,24,29).

What are the key properties of propyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?

propyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate is sourced from PubChem (CID 170250697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).