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

C22H19FN6O2S — CID 118085577

IUPAC5-N-(1,3-benzothiazol-6-yl)-2-(3-fluoro-5-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCc1cc(F)cc(-c2nn3c(c2C(N)=O)CN(C(=O)Nc2ccc4ncsc4c2)CC3)c1
InChIInChI=1S/C22H19FN6O2S/c1-12-6-13(8-14(23)7-12)20-19(21(24)30)17-10-28(4-5-29(17)27-20)22(31)26-15-2-3-16-18(9-15)32-11-25-16/h2-3,6-9,11H,4-5,10H2,1H3,(H2,24,30)(H,26,31)
InChIKeyUUDIRWZXASEPPK-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.75
Rot. Bonds3

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

5-N-(1,3-benzothiazol-6-yl)-2-(3-fluoro-5-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118085577) has the molecular formula C22H19FN6O2S and a molecular weight of 450.50 g/mol. Its IUPAC name is 5-N-(1,3-benzothiazol-6-yl)-2-(3-fluoro-5-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(1,3-benzothiazol-6-yl)-2-(3-fluoro-5-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID118085577
Molecular FormulaC22H19FN6O2S
Molecular Weight450.50 g/mol
Exact Mass450.13
IUPAC Name5-N-(1,3-benzothiazol-6-yl)-2-(3-fluoro-5-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCc1cc(F)cc(-c2nn3c(c2C(N)=O)CN(C(=O)Nc2ccc4ncsc4c2)CC3)c1
InChIInChI=1S/C22H19FN6O2S/c1-12-6-13(8-14(23)7-12)20-19(21(24)30)17-10-28(4-5-29(17)27-20)22(31)26-15-2-3-16-18(9-15)32-11-25-16/h2-3,6-9,11H,4-5,10H2,1H3,(H2,24,30)(H,26,31)
InChIKeyUUDIRWZXASEPPK-UHFFFAOYSA-N
XLogP3.75
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

US9598423, Example A53
CID 118085696
US9598423, Example 240
CID 122639752
US9598423, Example 238
CID 122639797
US9598423, Example 228
CID 122639866
US9598423, Example 241
CID 122650837
US9598423, Example A56
CID 122650906
US9598423, Example 235
CID 122650978
US9796741, cmp No. 56
CID 118323778
US9598423, Example 149
CID 118069246
US9598423, Example 252
CID 122639799
US9598423, Example 254
CID 122650887
US9796741, cmp No. 50
CID 118323528

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,3-benzothiazol-6-yl)-2-(3-fluoro-5-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 5-N-(1,3-benzothiazol-6-yl)-2-(3-fluoro-5-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118085577) is 5-N-(1,3-benzothiazol-6-yl)-2-(3-fluoro-5-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 5-N-(1,3-benzothiazol-6-yl)-2-(3-fluoro-5-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 5-N-(1,3-benzothiazol-6-yl)-2-(3-fluoro-5-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is Cc1cc(F)cc(-c2nn3c(c2C(N)=O)CN(C(=O)Nc2ccc4ncsc4c2)CC3)c1.
What is the InChIKey of 5-N-(1,3-benzothiazol-6-yl)-2-(3-fluoro-5-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is UUDIRWZXASEPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2S/c1-12-6-13(8-14(23)7-12)20-19(21(24)30)17-10-28(4-5-29(17)27-20)22(31)26-15-2-3-16-18(9-15)32-11-25-16/h2-3,6-9,11H,4-5,10H2,1H3,(H2,24,30)(H,26,31).
What are the key properties of 5-N-(1,3-benzothiazol-6-yl)-2-(3-fluoro-5-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
5-N-(1,3-benzothiazol-6-yl)-2-(3-fluoro-5-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 5-N-(1,3-benzothiazol-6-yl)-2-(3-fluoro-5-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118085577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).