5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(1,3-benzoxazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(isoquinolin-1-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(phenoxymethyl)-5-(quinolin-8-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
C88H76N16O9S — CID 158885072
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(1,3-benzoxazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(isoquinolin-1-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(phenoxymethyl)-5-(quinolin-8-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1c2cc(COc3ccccc3)nn2CCN1Cc1cccc2cccnc12.O=C1c2cc(COc3ccccc3)nn2CCN1Cc1nc2ccccc2o1.O=C1c2cc(COc3ccccc3)nn2CCN1Cc1nc2ccccc2s1.O=C1c2cc(COc3ccccc3)nn2CCN1Cc1nccc2ccccc12
InChIInChI=1S/2C23H20N4O2.C21H18N4O3.C21H18N4O2S/c28-23-21-14-19(16-29-20-9-2-1-3-10-20)25-27(21)13-12-26(23)15-18-7-4-6-17-8-5-11-24-22(17)18;28-23-22-14-18(16-29-19-7-2-1-3-8-19)25-27(22)13-12-26(23)15-21-20-9-5-4-6-17(20)10-11-24-21;2*26-21-18-12-15(14-27-16-6-2-1-3-7-16)23-25(18)11-10-24(21)13-20-22-17-8-4-5-9-19(17)28-20/h2*1-11,14H,12-13,15-16H2;2*1-9,12H,10-11,13-14H2
InChIKeyJDNIVOIGUDRZAM-UHFFFAOYSA-N
MW1533.75 g/mol
LogP14.32
Rot. Bonds20
About 5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(1,3-benzoxazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(isoquinolin-1-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(phenoxymethyl)-5-(quinolin-8-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(1,3-benzoxazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(isoquinolin-1-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(phenoxymethyl)-5-(quinolin-8-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 158885072) has the molecular formula C88H76N16O9S and a molecular weight of 1533.75 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(1,3-benzoxazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(isoquinolin-1-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(phenoxymethyl)-5-(quinolin-8-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
Molecular Properties
| Compound Name | 5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(1,3-benzoxazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(isoquinolin-1-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(phenoxymethyl)-5-(quinolin-8-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one |
|---|---|
| PubChem CID | 158885072 |
| Molecular Formula | C88H76N16O9S |
| Molecular Weight | 1533.75 g/mol |
| Exact Mass | 1532.57 |
| IUPAC Name | 5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(1,3-benzoxazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(isoquinolin-1-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(phenoxymethyl)-5-(quinolin-8-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one |
| SMILES | O=C1c2cc(COc3ccccc3)nn2CCN1Cc1cccc2cccnc12.O=C1c2cc(COc3ccccc3)nn2CCN1Cc1nc2ccccc2o1.O=C1c2cc(COc3ccccc3)nn2CCN1Cc1nc2ccccc2s1.O=C1c2cc(COc3ccccc3)nn2CCN1Cc1nccc2ccccc12 |
| InChI | InChI=1S/2C23H20N4O2.C21H18N4O3.C21H18N4O2S/c28-23-21-14-19(16-29-20-9-2-1-3-10-20)25-27(21)13-12-26(23)15-18-7-4-6-17-8-5-11-24-22(17)18;28-23-22-14-18(16-29-19-7-2-1-3-8-19)25-27(22)13-12-26(23)15-21-20-9-5-4-6-17(20)10-11-24-21;2*26-21-18-12-15(14-27-16-6-2-1-3-7-16)23-25(18)11-10-24(21)13-20-22-17-8-4-5-9-19(17)28-20/h2*1-11,14H,12-13,15-16H2;2*1-9,12H,10-11,13-14H2 |
| InChIKey | JDNIVOIGUDRZAM-UHFFFAOYSA-N |
| XLogP | 14.32 |
| TPSA | 254.14 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 114 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1533.75 |
| LogP ≤ 5 | 14.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
Frequently Asked Questions
What is the IUPAC name of 5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(1,3-benzoxazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(isoquinolin-1-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(phenoxymethyl)-5-(quinolin-8-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(1,3-benzoxazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(isoquinolin-1-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(phenoxymethyl)-5-(quinolin-8-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 158885072) is 5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(1,3-benzoxazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(isoquinolin-1-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(phenoxymethyl)-5-(quinolin-8-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(1,3-benzoxazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(isoquinolin-1-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(phenoxymethyl)-5-(quinolin-8-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(1,3-benzoxazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(isoquinolin-1-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(phenoxymethyl)-5-(quinolin-8-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is O=C1c2cc(COc3ccccc3)nn2CCN1Cc1cccc2cccnc12.O=C1c2cc(COc3ccccc3)nn2CCN1Cc1nc2ccccc2o1.O=C1c2cc(COc3ccccc3)nn2CCN1Cc1nc2ccccc2s1.O=C1c2cc(COc3ccccc3)nn2CCN1Cc1nccc2ccccc12.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(1,3-benzoxazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(isoquinolin-1-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(phenoxymethyl)-5-(quinolin-8-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is JDNIVOIGUDRZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H20N4O2.C21H18N4O3.C21H18N4O2S/c28-23-21-14-19(16-29-20-9-2-1-3-10-20)25-27(21)13-12-26(23)15-18-7-4-6-17-8-5-11-24-22(17)18;28-23-22-14-18(16-29-19-7-2-1-3-8-19)25-27(22)13-12-26(23)15-21-20-9-5-4-6-17(20)10-11-24-21;2*26-21-18-12-15(14-27-16-6-2-1-3-7-16)23-25(18)11-10-24(21)13-20-22-17-8-4-5-9-19(17)28-20/h2*1-11,14H,12-13,15-16H2;2*1-9,12H,10-11,13-14H2.
What are the key properties of 5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(1,3-benzoxazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(isoquinolin-1-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(phenoxymethyl)-5-(quinolin-8-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(1,3-benzoxazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(isoquinolin-1-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(phenoxymethyl)-5-(quinolin-8-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 1533.75 g/mol, XLogP of 14.32, 20 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(1,3-benzoxazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(isoquinolin-1-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(phenoxymethyl)-5-(quinolin-8-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 158885072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158885072 — identifiers, structure, computed properties (public domain)
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