3-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 122639677

IUPAC3-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(=O)Nc2ccc4ncsc4c2)CN(C(N)=O)CC3)c1
InChIInChI=1S/C22H19FN6O2S/c1-12-6-13(8-14(23)7-12)20-19(17-10-28(22(24)31)4-5-29(17)27-20)21(30)26-15-2-3-16-18(9-15)32-11-25-16/h2-3,6-9,11H,4-5,10H2,1H3,(H2,24,31)(H,26,30)
InChIKeyMPRSXFFIWZAXIS-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.75
Rot. Bonds3

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

3-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 122639677) 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-(3-fluoro-5-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-(1,3-benzothiazol-6-yl)-2-(3-fluoro-5-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID122639677
Molecular FormulaC22H19FN6O2S
Molecular Weight450.50 g/mol
Exact Mass450.13
IUPAC Name3-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(=O)Nc2ccc4ncsc4c2)CN(C(N)=O)CC3)c1
InChIInChI=1S/C22H19FN6O2S/c1-12-6-13(8-14(23)7-12)20-19(17-10-28(22(24)31)4-5-29(17)27-20)21(30)26-15-2-3-16-18(9-15)32-11-25-16/h2-3,6-9,11H,4-5,10H2,1H3,(H2,24,31)(H,26,30)
InChIKeyMPRSXFFIWZAXIS-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

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Frequently Asked Questions

What is the IUPAC name of 3-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 3-N-(1,3-benzothiazol-6-yl)-2-(3-fluoro-5-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 122639677) is 3-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 3-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 3-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(=O)Nc2ccc4ncsc4c2)CN(C(N)=O)CC3)c1.
What is the InChIKey of 3-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 MPRSXFFIWZAXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2S/c1-12-6-13(8-14(23)7-12)20-19(17-10-28(22(24)31)4-5-29(17)27-20)21(30)26-15-2-3-16-18(9-15)32-11-25-16/h2-3,6-9,11H,4-5,10H2,1H3,(H2,24,31)(H,26,30).
What are the key properties of 3-N-(1,3-benzothiazol-6-yl)-2-(3-fluoro-5-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
3-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 3-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 122639677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).