5-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 122650837

IUPAC5-N-(1,3-benzothiazol-6-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCc1cc(-c2nn3c(c2C(N)=O)CN(C(=O)Nc2ccc4ncsc4c2)CC3)ccc1F
InChIInChI=1S/C22H19FN6O2S/c1-12-8-13(2-4-15(12)23)20-19(21(24)30)17-10-28(6-7-29(17)27-20)22(31)26-14-3-5-16-18(9-14)32-11-25-16/h2-5,8-9,11H,6-7,10H2,1H3,(H2,24,30)(H,26,31)
InChIKeyMQZOYCWAKMWDJH-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.75
Rot. Bonds3

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

5-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 122650837) 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-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(1,3-benzothiazol-6-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID122650837
Molecular FormulaC22H19FN6O2S
Molecular Weight450.50 g/mol
Exact Mass450.13
IUPAC Name5-N-(1,3-benzothiazol-6-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCc1cc(-c2nn3c(c2C(N)=O)CN(C(=O)Nc2ccc4ncsc4c2)CC3)ccc1F
InChIInChI=1S/C22H19FN6O2S/c1-12-8-13(2-4-15(12)23)20-19(21(24)30)17-10-28(6-7-29(17)27-20)22(31)26-14-3-5-16-18(9-14)32-11-25-16/h2-5,8-9,11H,6-7,10H2,1H3,(H2,24,30)(H,26,31)
InChIKeyMQZOYCWAKMWDJH-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 5-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 5-N-(1,3-benzothiazol-6-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 122650837) is 5-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 5-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 5-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(N)=O)CN(C(=O)Nc2ccc4ncsc4c2)CC3)ccc1F.
What is the InChIKey of 5-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 MQZOYCWAKMWDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2S/c1-12-8-13(2-4-15(12)23)20-19(21(24)30)17-10-28(6-7-29(17)27-20)22(31)26-14-3-5-16-18(9-14)32-11-25-16/h2-5,8-9,11H,6-7,10H2,1H3,(H2,24,30)(H,26,31).
What are the key properties of 5-N-(1,3-benzothiazol-6-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
5-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 5-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 122650837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).