tert-butyl 3-[(1-ethoxy-1-oxopropan-2-yl)oxymethylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C18H28N4O6 — CID 146657495

About tert-butyl 3-[(1-ethoxy-1-oxopropan-2-yl)oxymethylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-[(1-ethoxy-1-oxopropan-2-yl)oxymethylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 146657495) has the molecular formula C18H28N4O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is tert-butyl 3-[(1-ethoxy-1-oxopropan-2-yl)oxymethylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(1-ethoxy-1-oxopropan-2-yl)oxymethylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
• PubChem CID: 146657495
• Molecular Formula: C18H28N4O6
• Molecular Weight: 396.44 g/mol
• Exact Mass: 396.20
• IUPAC Name: tert-butyl 3-[(1-ethoxy-1-oxopropan-2-yl)oxymethylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
• SMILES: CCOC(=O)C(C)OCNC(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C18H28N4O6/c1-6-26-16(24)11(2)27-10-19-15(23)14-12-9-22(8-7-13(12)20-21-14)17(25)28-18(3,4)5/h11H,6-10H2,1-5H3,(H,19,23)(H,20,21)
• InChIKey: HZYCULHUUBXSRL-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 122.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.44
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1-ethoxy-1-oxopropan-2-yl)oxymethylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 3-[(1-ethoxy-1-oxopropan-2-yl)oxymethylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 146657495) is tert-butyl 3-[(1-ethoxy-1-oxopropan-2-yl)oxymethylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 3-[(1-ethoxy-1-oxopropan-2-yl)oxymethylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 3-[(1-ethoxy-1-oxopropan-2-yl)oxymethylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is CCOC(=O)C(C)OCNC(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl 3-[(1-ethoxy-1-oxopropan-2-yl)oxymethylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?

The InChIKey is HZYCULHUUBXSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O6/c1-6-26-16(24)11(2)27-10-19-15(23)14-12-9-22(8-7-13(12)20-21-14)17(25)28-18(3,4)5/h11H,6-10H2,1-5H3,(H,19,23)(H,20,21).

What are the key properties of tert-butyl 3-[(1-ethoxy-1-oxopropan-2-yl)oxymethylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?

tert-butyl 3-[(1-ethoxy-1-oxopropan-2-yl)oxymethylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(1-ethoxy-1-oxopropan-2-yl)oxymethylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 146657495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).