N-[1-[3-cyano-1-(isocyanomethyl)cyclobutyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-3-yl]acetamide

C22H20N10O — CID 164804848

About N-[1-[3-cyano-1-(isocyanomethyl)cyclobutyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-3-yl]acetamide

N-[1-[3-cyano-1-(isocyanomethyl)cyclobutyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-3-yl]acetamide (PubChem CID 164804848) has the molecular formula C22H20N10O and a molecular weight of 440.47 g/mol. Its IUPAC name is N-[1-[3-cyano-1-(isocyanomethyl)cyclobutyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-cyano-1-(isocyanomethyl)cyclobutyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-3-yl]acetamide
• PubChem CID: 164804848
• Molecular Formula: C22H20N10O
• Molecular Weight: 440.47 g/mol
• Exact Mass: 440.18
• IUPAC Name: N-[1-[3-cyano-1-(isocyanomethyl)cyclobutyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-3-yl]acetamide
• SMILES: [C-]#[N+]CC1(n2cc(-c3nc(-c4cnn(C)c4)cn4nccc34)c(NC(C)=O)n2)CC(C#N)C1
• InChI: InChI=1S/C22H20N10O/c1-14(33)27-21-17(11-32(29-21)22(13-24-2)6-15(7-22)8-23)20-19-4-5-25-31(19)12-18(28-20)16-9-26-30(3)10-16/h4-5,9-12,15H,6-7,13H2,1,3H3,(H,27,29,33)
• InChIKey: MGNYVTAPFHKPMJ-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 123.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.47
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-cyano-1-(isocyanomethyl)cyclobutyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-3-yl]acetamide?

The IUPAC name of N-[1-[3-cyano-1-(isocyanomethyl)cyclobutyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-3-yl]acetamide (CID 164804848) is N-[1-[3-cyano-1-(isocyanomethyl)cyclobutyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-3-yl]acetamide.

What is the SMILES notation for N-[1-[3-cyano-1-(isocyanomethyl)cyclobutyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-3-yl]acetamide?

The canonical SMILES for N-[1-[3-cyano-1-(isocyanomethyl)cyclobutyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-3-yl]acetamide is [C-]#[N+]CC1(n2cc(-c3nc(-c4cnn(C)c4)cn4nccc34)c(NC(C)=O)n2)CC(C#N)C1.

What is the InChIKey of N-[1-[3-cyano-1-(isocyanomethyl)cyclobutyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-3-yl]acetamide?

The InChIKey is MGNYVTAPFHKPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N10O/c1-14(33)27-21-17(11-32(29-21)22(13-24-2)6-15(7-22)8-23)20-19-4-5-25-31(19)12-18(28-20)16-9-26-30(3)10-16/h4-5,9-12,15H,6-7,13H2,1,3H3,(H,27,29,33).

What are the key properties of N-[1-[3-cyano-1-(isocyanomethyl)cyclobutyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-3-yl]acetamide?

N-[1-[3-cyano-1-(isocyanomethyl)cyclobutyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-3-yl]acetamide has a molecular weight of 440.47 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-cyano-1-(isocyanomethyl)cyclobutyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 164804848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).