3-N-(1,3-benzothiazol-6-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C22H19FN6O2S — CID 122639820

About 3-N-(1,3-benzothiazol-6-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

3-N-(1,3-benzothiazol-6-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 122639820) has the molecular formula C22H19FN6O2S and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-N-(1,3-benzothiazol-6-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(1,3-benzothiazol-6-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• PubChem CID: 122639820
• Molecular Formula: C22H19FN6O2S
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.13
• IUPAC Name: 3-N-(1,3-benzothiazol-6-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• SMILES: Cc1cc(-c2nn3c(c2C(=O)Nc2ccc4ncsc4c2)CN(C(N)=O)CC3)ccc1F
• InChI: InChI=1S/C22H19FN6O2S/c1-12-8-13(2-4-15(12)23)20-19(17-10-28(22(24)31)6-7-29(17)27-20)21(30)26-14-3-5-16-18(9-14)32-11-25-16/h2-5,8-9,11H,6-7,10H2,1H3,(H2,24,31)(H,26,30)
• InChIKey: NXXBXIIFMKNYJX-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzothiazol-6-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The IUPAC name of 3-N-(1,3-benzothiazol-6-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 122639820) is 3-N-(1,3-benzothiazol-6-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

What is the SMILES notation for 3-N-(1,3-benzothiazol-6-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The canonical SMILES for 3-N-(1,3-benzothiazol-6-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is Cc1cc(-c2nn3c(c2C(=O)Nc2ccc4ncsc4c2)CN(C(N)=O)CC3)ccc1F.

What is the InChIKey of 3-N-(1,3-benzothiazol-6-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The InChIKey is NXXBXIIFMKNYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2S/c1-12-8-13(2-4-15(12)23)20-19(17-10-28(22(24)31)6-7-29(17)27-20)21(30)26-14-3-5-16-18(9-14)32-11-25-16/h2-5,8-9,11H,6-7,10H2,1H3,(H2,24,31)(H,26,30).

What are the key properties of 3-N-(1,3-benzothiazol-6-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

3-N-(1,3-benzothiazol-6-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 450.50 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(1,3-benzothiazol-6-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 122639820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).