tert-butyl 3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate

C20H27N5O4 — CID 164780096

About tert-butyl 3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 164780096) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is tert-butyl 3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate
• PubChem CID: 164780096
• Molecular Formula: C20H27N5O4
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.21
• IUPAC Name: tert-butyl 3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate
• SMILES: [C-]#[N+]c1c(C#C)nn(C2CN(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H27N5O4/c1-10-14-15(21-8)16(23(9)17(26)28-19(2,3)4)25(22-14)13-11-24(12-13)18(27)29-20(5,6)7/h1,13H,11-12H2,2-7,9H3
• InChIKey: OTIDDOPJGRMOMZ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 81.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate (CID 164780096) is tert-butyl 3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate is [C-]#[N+]c1c(C#C)nn(C2CN(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate?

The InChIKey is OTIDDOPJGRMOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-10-14-15(21-8)16(23(9)17(26)28-19(2,3)4)25(22-14)13-11-24(12-13)18(27)29-20(5,6)7/h1,13H,11-12H2,2-7,9H3.

What are the key properties of tert-butyl 3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate?

tert-butyl 3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 164780096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).