2-[1-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C16H14N8 — CID 88534497

About 2-[1-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 88534497) has the molecular formula C16H14N8 and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-[1-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 88534497
• Molecular Formula: C16H14N8
• Molecular Weight: 318.34 g/mol
• Exact Mass: 318.13
• IUPAC Name: 2-[1-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: [C-]#[N+]CN1CC(CC#N)(n2cc(-c3cnnc4[nH]ccc34)cn2)C1
• InChI: InChI=1S/C16H14N8/c1-18-11-23-9-16(10-23,3-4-17)24-8-12(6-21-24)14-7-20-22-15-13(14)2-5-19-15/h2,5-8H,3,9-11H2,(H,19,22)
• InChIKey: UHBKTFPGLHMDGX-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 90.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.34
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 88534497) is 2-[1-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is [C-]#[N+]CN1CC(CC#N)(n2cc(-c3cnnc4[nH]ccc34)cn2)C1.

What is the InChIKey of 2-[1-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is UHBKTFPGLHMDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N8/c1-18-11-23-9-16(10-23,3-4-17)24-8-12(6-21-24)14-7-20-22-15-13(14)2-5-19-15/h2,5-8H,3,9-11H2,(H,19,22).

What are the key properties of 2-[1-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 318.34 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 88534497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).