tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-c]pyridazin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate

C25H31N7O4 — CID 67056829

About tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-c]pyridazin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-c]pyridazin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 67056829) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-c]pyridazin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-c]pyridazin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate
• PubChem CID: 67056829
• Molecular Formula: C25H31N7O4
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.24
• IUPAC Name: tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-c]pyridazin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3cnnc4c3ccn4COC(=O)C(C)(C)C)cn2)C1
• InChI: InChI=1S/C25H31N7O4/c1-23(2,3)21(33)35-16-30-10-7-18-19(12-27-29-20(18)30)17-11-28-32(13-17)25(8-9-26)14-31(15-25)22(34)36-24(4,5)6/h7,10-13H,8,14-16H2,1-6H3
• InChIKey: QCJQQVBFDOPSIT-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 128.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-c]pyridazin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-c]pyridazin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate (CID 67056829) is tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-c]pyridazin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-c]pyridazin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-c]pyridazin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3cnnc4c3ccn4COC(=O)C(C)(C)C)cn2)C1.

What is the InChIKey of tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-c]pyridazin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate?

The InChIKey is QCJQQVBFDOPSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-23(2,3)21(33)35-16-30-10-7-18-19(12-27-29-20(18)30)17-11-28-32(13-17)25(8-9-26)14-31(15-25)22(34)36-24(4,5)6/h7,10-13H,8,14-16H2,1-6H3.

What are the key properties of tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-c]pyridazin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate?

tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-c]pyridazin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 493.57 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-c]pyridazin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 67056829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).