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

C23H20FN5O2S — CID 148909814

IUPAC5-[2-(1,3-benzothiazol-6-yl)acetyl]-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESCc1cc(-c2nn3c(c2C(N)=O)CN(C(=O)Cc2ccc4ncsc4c2)CC3)ccc1F
InChIInChI=1S/C23H20FN5O2S/c1-13-8-15(3-4-16(13)24)22-21(23(25)31)18-11-28(6-7-29(18)27-22)20(30)10-14-2-5-17-19(9-14)32-12-26-17/h2-5,8-9,12H,6-7,10-11H2,1H3,(H2,25,31)
InChIKeyPIKGJSCVFQLLEN-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.29
Rot. Bonds4

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

5-[2-(1,3-benzothiazol-6-yl)acetyl]-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 148909814) has the molecular formula C23H20FN5O2S and a molecular weight of 449.51 g/mol. Its IUPAC name is 5-[2-(1,3-benzothiazol-6-yl)acetyl]-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(1,3-benzothiazol-6-yl)acetyl]-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID148909814
Molecular FormulaC23H20FN5O2S
Molecular Weight449.51 g/mol
Exact Mass449.13
IUPAC Name5-[2-(1,3-benzothiazol-6-yl)acetyl]-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESCc1cc(-c2nn3c(c2C(N)=O)CN(C(=O)Cc2ccc4ncsc4c2)CC3)ccc1F
InChIInChI=1S/C23H20FN5O2S/c1-13-8-15(3-4-16(13)24)22-21(23(25)31)18-11-28(6-7-29(18)27-22)20(30)10-14-2-5-17-19(9-14)32-12-26-17/h2-5,8-9,12H,6-7,10-11H2,1H3,(H2,25,31)
InChIKeyPIKGJSCVFQLLEN-UHFFFAOYSA-N
XLogP3.29
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzothiazol-6-yl)acetyl]-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of 5-[2-(1,3-benzothiazol-6-yl)acetyl]-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (CID 148909814) is 5-[2-(1,3-benzothiazol-6-yl)acetyl]-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for 5-[2-(1,3-benzothiazol-6-yl)acetyl]-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for 5-[2-(1,3-benzothiazol-6-yl)acetyl]-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is Cc1cc(-c2nn3c(c2C(N)=O)CN(C(=O)Cc2ccc4ncsc4c2)CC3)ccc1F.
What is the InChIKey of 5-[2-(1,3-benzothiazol-6-yl)acetyl]-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is PIKGJSCVFQLLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2S/c1-13-8-15(3-4-16(13)24)22-21(23(25)31)18-11-28(6-7-29(18)27-22)20(30)10-14-2-5-17-19(9-14)32-12-26-17/h2-5,8-9,12H,6-7,10-11H2,1H3,(H2,25,31).
What are the key properties of 5-[2-(1,3-benzothiazol-6-yl)acetyl]-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
5-[2-(1,3-benzothiazol-6-yl)acetyl]-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-benzothiazol-6-yl)acetyl]-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 148909814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).