tert-butyl 3-[[(2-chloroacetyl)amino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C15H23ClN4O3 — CID 146095040

About tert-butyl 3-[[(2-chloroacetyl)amino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-[[(2-chloroacetyl)amino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 146095040) has the molecular formula C15H23ClN4O3 and a molecular weight of 342.83 g/mol. Its IUPAC name is tert-butyl 3-[[(2-chloroacetyl)amino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2-chloroacetyl)amino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• PubChem CID: 146095040
• Molecular Formula: C15H23ClN4O3
• Molecular Weight: 342.83 g/mol
• Exact Mass: 342.15
• IUPAC Name: tert-butyl 3-[[(2-chloroacetyl)amino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• SMILES: Cn1nc(CNC(=O)CCl)c2c1CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C15H23ClN4O3/c1-15(2,3)23-14(22)20-6-5-12-10(9-20)11(18-19(12)4)8-17-13(21)7-16/h5-9H2,1-4H3,(H,17,21)
• InChIKey: RGVRIAIQGPQGLN-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.83
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2-chloroacetyl)amino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 3-[[(2-chloroacetyl)amino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 146095040) is tert-butyl 3-[[(2-chloroacetyl)amino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(2-chloroacetyl)amino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 3-[[(2-chloroacetyl)amino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is Cn1nc(CNC(=O)CCl)c2c1CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 3-[[(2-chloroacetyl)amino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The InChIKey is RGVRIAIQGPQGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O3/c1-15(2,3)23-14(22)20-6-5-12-10(9-20)11(18-19(12)4)8-17-13(21)7-16/h5-9H2,1-4H3,(H,17,21).

What are the key properties of tert-butyl 3-[[(2-chloroacetyl)amino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

tert-butyl 3-[[(2-chloroacetyl)amino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 342.83 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2-chloroacetyl)amino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 146095040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).