ethane;N-methyl-N-[[(1R)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]methyl]prop-2-enamide

C21H28N6O2 — CID 163301389

About ethane;N-methyl-N-[[(1R)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]methyl]prop-2-enamide

ethane;N-methyl-N-[[(1R)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]methyl]prop-2-enamide (PubChem CID 163301389) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is ethane;N-methyl-N-[[(1R)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: ethane;N-methyl-N-[[(1R)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]methyl]prop-2-enamide
• PubChem CID: 163301389
• Molecular Formula: C21H28N6O2
• Molecular Weight: 396.50 g/mol
• Exact Mass: 396.23
• IUPAC Name: ethane;N-methyl-N-[[(1R)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]methyl]prop-2-enamide
• SMILES: C=CC(=O)N(C)C[C@H]1CCC1Oc1nc(-c2cnn(C)c2)cn2nccc12.CC
• InChI: InChI=1S/C19H22N6O2.C2H6/c1-4-18(26)23(2)10-13-5-6-17(13)27-19-16-7-8-20-25(16)12-15(22-19)14-9-21-24(3)11-14;1-2/h4,7-9,11-13,17H,1,5-6,10H2,2-3H3;1-2H3/t13-,17?;/m1./s1
• InChIKey: RYMXKSYNMMPWIV-VZXNPBCTSA-N
• XLogP: 2.96
• TPSA: 77.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.50
LogP ≤ 5	2.96
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 ethane;N-methyl-N-[[(1R)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]methyl]prop-2-enamide?

The IUPAC name of ethane;N-methyl-N-[[(1R)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]methyl]prop-2-enamide (CID 163301389) is ethane;N-methyl-N-[[(1R)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]methyl]prop-2-enamide.

What is the SMILES notation for ethane;N-methyl-N-[[(1R)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]methyl]prop-2-enamide?

The canonical SMILES for ethane;N-methyl-N-[[(1R)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]methyl]prop-2-enamide is C=CC(=O)N(C)C[C@H]1CCC1Oc1nc(-c2cnn(C)c2)cn2nccc12.CC.

What is the InChIKey of ethane;N-methyl-N-[[(1R)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]methyl]prop-2-enamide?

The InChIKey is RYMXKSYNMMPWIV-VZXNPBCTSA-N. The full InChI is InChI=1S/C19H22N6O2.C2H6/c1-4-18(26)23(2)10-13-5-6-17(13)27-19-16-7-8-20-25(16)12-15(22-19)14-9-21-24(3)11-14;1-2/h4,7-9,11-13,17H,1,5-6,10H2,2-3H3;1-2H3/t13-,17?;/m1./s1.

What are the key properties of ethane;N-methyl-N-[[(1R)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]methyl]prop-2-enamide?

ethane;N-methyl-N-[[(1R)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]methyl]prop-2-enamide has a molecular weight of 396.50 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-methyl-N-[[(1R)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]methyl]prop-2-enamide is sourced from PubChem (CID 163301389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).