1-[3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one

C19H22N6O2 — CID 167070902

About 1-[3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one

1-[3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one (PubChem CID 167070902) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-[3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one
• PubChem CID: 167070902
• Molecular Formula: C19H22N6O2
• Molecular Weight: 366.43 g/mol
• Exact Mass: 366.18
• IUPAC Name: 1-[3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCCC(Oc2nc(-c3cnn(C)c3)cn3nccc23)C1
• InChI: InChI=1S/C19H22N6O2/c1-3-18(26)24-9-5-4-6-15(12-24)27-19-17-7-8-20-25(17)13-16(22-19)14-10-21-23(2)11-14/h3,7-8,10-11,13,15H,1,4-6,9,12H2,2H3
• InChIKey: BNGNTOYQFFQPGE-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 77.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.43
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one (CID 167070902) is 1-[3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCCC(Oc2nc(-c3cnn(C)c3)cn3nccc23)C1.

What is the InChIKey of 1-[3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one?

The InChIKey is BNGNTOYQFFQPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-3-18(26)24-9-5-4-6-15(12-24)27-19-17-7-8-20-25(17)13-16(22-19)14-10-21-23(2)11-14/h3,7-8,10-11,13,15H,1,4-6,9,12H2,2H3.

What are the key properties of 1-[3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one?

1-[3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one has a molecular weight of 366.43 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167070902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).