8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-2-oxa-8-azaspiro[4.5]decane;ethane;methanethiol

C25H35ClN4OS — CID 142403897

About 8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-2-oxa-8-azaspiro[4.5]decane;ethane;methanethiol

8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-2-oxa-8-azaspiro[4.5]decane;ethane;methanethiol (PubChem CID 142403897) has the molecular formula C25H35ClN4OS and a molecular weight of 475.10 g/mol. Its IUPAC name is 8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-2-oxa-8-azaspiro[4.5]decane;ethane;methanethiol.

Molecular Properties

• Compound Name: 8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-2-oxa-8-azaspiro[4.5]decane;ethane;methanethiol
• PubChem CID: 142403897
• Molecular Formula: C25H35ClN4OS
• Molecular Weight: 475.10 g/mol
• Exact Mass: 474.22
• IUPAC Name: 8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-2-oxa-8-azaspiro[4.5]decane;ethane;methanethiol
• SMILES: CC.CS.Cc1cccc(-c2c(C)nc(N3CCC4(CCOC4)CC3)c3ccnn23)c1Cl
• InChI: InChI=1S/C22H25ClN4O.C2H6.CH4S/c1-15-4-3-5-17(19(15)23)20-16(2)25-21(18-6-10-24-27(18)20)26-11-7-22(8-12-26)9-13-28-14-22;2*1-2/h3-6,10H,7-9,11-14H2,1-2H3;1-2H3;2H,1H3
• InChIKey: CKEMLNQTGWHIMZ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 42.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.10
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-2-oxa-8-azaspiro[4.5]decane;ethane;methanethiol?

The IUPAC name of 8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-2-oxa-8-azaspiro[4.5]decane;ethane;methanethiol (CID 142403897) is 8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-2-oxa-8-azaspiro[4.5]decane;ethane;methanethiol.

What is the SMILES notation for 8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-2-oxa-8-azaspiro[4.5]decane;ethane;methanethiol?

The canonical SMILES for 8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-2-oxa-8-azaspiro[4.5]decane;ethane;methanethiol is CC.CS.Cc1cccc(-c2c(C)nc(N3CCC4(CCOC4)CC3)c3ccnn23)c1Cl.

What is the InChIKey of 8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-2-oxa-8-azaspiro[4.5]decane;ethane;methanethiol?

The InChIKey is CKEMLNQTGWHIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O.C2H6.CH4S/c1-15-4-3-5-17(19(15)23)20-16(2)25-21(18-6-10-24-27(18)20)26-11-7-22(8-12-26)9-13-28-14-22;2*1-2/h3-6,10H,7-9,11-14H2,1-2H3;1-2H3;2H,1H3.

What are the key properties of 8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-2-oxa-8-azaspiro[4.5]decane;ethane;methanethiol?

8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-2-oxa-8-azaspiro[4.5]decane;ethane;methanethiol has a molecular weight of 475.10 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-2-oxa-8-azaspiro[4.5]decane;ethane;methanethiol is sourced from PubChem (CID 142403897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).