1-[6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one

C20H22N6O2 — CID 163301823

About 1-[6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one

1-[6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one (PubChem CID 163301823) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-[6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
• PubChem CID: 163301823
• Molecular Formula: C20H22N6O2
• Molecular Weight: 378.44 g/mol
• Exact Mass: 378.18
• IUPAC Name: 1-[6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2CC(C1)C2COc1nc(-c2cnn(C)c2)cn2nccc12
• InChI: InChI=1S/C20H22N6O2/c1-3-19(27)25-9-13-6-14(10-25)16(13)12-28-20-18-4-5-21-26(18)11-17(23-20)15-7-22-24(2)8-15/h3-5,7-8,11,13-14,16H,1,6,9-10,12H2,2H3
• InChIKey: KVFRCAJFKSFFBW-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 77.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.44
LogP ≤ 5	1.79
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-[6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one (CID 163301823) is 1-[6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one is C=CC(=O)N1CC2CC(C1)C2COc1nc(-c2cnn(C)c2)cn2nccc12.

What is the InChIKey of 1-[6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?

The InChIKey is KVFRCAJFKSFFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-3-19(27)25-9-13-6-14(10-25)16(13)12-28-20-18-4-5-21-26(18)11-17(23-20)15-7-22-24(2)8-15/h3-5,7-8,11,13-14,16H,1,6,9-10,12H2,2H3.

What are the key properties of 1-[6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?

1-[6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one has a molecular weight of 378.44 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 163301823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).