(6R)-5-benzyl-2-[(4-fluorophenoxy)methyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[(3-fluorophenoxy)methyl]-5-[(3-methoxypyrazin-2-yl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-[(4-methylphenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
C61H59F2N11O7 — CID 158066245
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(6R)-5-benzyl-2-[(4-fluorophenoxy)methyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[(3-fluorophenoxy)methyl]-5-[(3-methoxypyrazin-2-yl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-[(4-methylphenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1nccnc1CN1CCn2nc(COc3cccc(F)c3)cc2C1=O.C[C@@H]1Cn2nc(COc3ccc(F)cc3)cc2C(=O)N1Cc1ccccc1.Cc1ccc(CN2CCn3nc(COc4ccccc4)cc3C2=O)cc1
InChIInChI=1S/C21H20FN3O2.C21H21N3O2.C19H18FN5O3/c1-15-12-25-20(21(26)24(15)13-16-5-3-2-4-6-16)11-18(23-25)14-27-19-9-7-17(22)8-10-19;1-16-7-9-17(10-8-16)14-23-11-12-24-20(21(23)25)13-18(22-24)15-26-19-5-3-2-4-6-19;1-27-18-16(21-5-6-22-18)11-24-7-8-25-17(19(24)26)10-14(23-25)12-28-15-4-2-3-13(20)9-15/h2-11,15H,12-14H2,1H3;2-10,13H,11-12,14-15H2,1H3;2-6,9-10H,7-8,11-12H2,1H3/t15-;;/m1../s1
InChIKeyFLGKJXVBHRTCMU-QCUBGVIVSA-N
MW1096.21 g/mol
LogP9.13
Rot. Bonds16
About (6R)-5-benzyl-2-[(4-fluorophenoxy)methyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[(3-fluorophenoxy)methyl]-5-[(3-methoxypyrazin-2-yl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-[(4-methylphenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
(6R)-5-benzyl-2-[(4-fluorophenoxy)methyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[(3-fluorophenoxy)methyl]-5-[(3-methoxypyrazin-2-yl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-[(4-methylphenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 158066245) has the molecular formula C61H59F2N11O7 and a molecular weight of 1096.21 g/mol. Its IUPAC name is (6R)-5-benzyl-2-[(4-fluorophenoxy)methyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[(3-fluorophenoxy)methyl]-5-[(3-methoxypyrazin-2-yl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-[(4-methylphenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
Molecular Properties
| Compound Name | (6R)-5-benzyl-2-[(4-fluorophenoxy)methyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[(3-fluorophenoxy)methyl]-5-[(3-methoxypyrazin-2-yl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-[(4-methylphenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one |
|---|---|
| PubChem CID | 158066245 |
| Molecular Formula | C61H59F2N11O7 |
| Molecular Weight | 1096.21 g/mol |
| Exact Mass | 1095.46 |
| IUPAC Name | (6R)-5-benzyl-2-[(4-fluorophenoxy)methyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[(3-fluorophenoxy)methyl]-5-[(3-methoxypyrazin-2-yl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-[(4-methylphenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one |
| SMILES | COc1nccnc1CN1CCn2nc(COc3cccc(F)c3)cc2C1=O.C[C@@H]1Cn2nc(COc3ccc(F)cc3)cc2C(=O)N1Cc1ccccc1.Cc1ccc(CN2CCn3nc(COc4ccccc4)cc3C2=O)cc1 |
| InChI | InChI=1S/C21H20FN3O2.C21H21N3O2.C19H18FN5O3/c1-15-12-25-20(21(26)24(15)13-16-5-3-2-4-6-16)11-18(23-25)14-27-19-9-7-17(22)8-10-19;1-16-7-9-17(10-8-16)14-23-11-12-24-20(21(23)25)13-18(22-24)15-26-19-5-3-2-4-6-19;1-27-18-16(21-5-6-22-18)11-24-7-8-25-17(19(24)26)10-14(23-25)12-28-15-4-2-3-13(20)9-15/h2-11,15H,12-14H2,1H3;2-10,13H,11-12,14-15H2,1H3;2-6,9-10H,7-8,11-12H2,1H3/t15-;;/m1../s1 |
| InChIKey | FLGKJXVBHRTCMU-QCUBGVIVSA-N |
| XLogP | 9.13 |
| TPSA | 177.09 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 81 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1096.21 |
| LogP ≤ 5 | 9.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
Frequently Asked Questions
What is the IUPAC name of (6R)-5-benzyl-2-[(4-fluorophenoxy)methyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[(3-fluorophenoxy)methyl]-5-[(3-methoxypyrazin-2-yl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-[(4-methylphenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of (6R)-5-benzyl-2-[(4-fluorophenoxy)methyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[(3-fluorophenoxy)methyl]-5-[(3-methoxypyrazin-2-yl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-[(4-methylphenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 158066245) is (6R)-5-benzyl-2-[(4-fluorophenoxy)methyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[(3-fluorophenoxy)methyl]-5-[(3-methoxypyrazin-2-yl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-[(4-methylphenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for (6R)-5-benzyl-2-[(4-fluorophenoxy)methyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[(3-fluorophenoxy)methyl]-5-[(3-methoxypyrazin-2-yl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-[(4-methylphenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for (6R)-5-benzyl-2-[(4-fluorophenoxy)methyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[(3-fluorophenoxy)methyl]-5-[(3-methoxypyrazin-2-yl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-[(4-methylphenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is COc1nccnc1CN1CCn2nc(COc3cccc(F)c3)cc2C1=O.C[C@@H]1Cn2nc(COc3ccc(F)cc3)cc2C(=O)N1Cc1ccccc1.Cc1ccc(CN2CCn3nc(COc4ccccc4)cc3C2=O)cc1.
What is the InChIKey of (6R)-5-benzyl-2-[(4-fluorophenoxy)methyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[(3-fluorophenoxy)methyl]-5-[(3-methoxypyrazin-2-yl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-[(4-methylphenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is FLGKJXVBHRTCMU-QCUBGVIVSA-N. The full InChI is InChI=1S/C21H20FN3O2.C21H21N3O2.C19H18FN5O3/c1-15-12-25-20(21(26)24(15)13-16-5-3-2-4-6-16)11-18(23-25)14-27-19-9-7-17(22)8-10-19;1-16-7-9-17(10-8-16)14-23-11-12-24-20(21(23)25)13-18(22-24)15-26-19-5-3-2-4-6-19;1-27-18-16(21-5-6-22-18)11-24-7-8-25-17(19(24)26)10-14(23-25)12-28-15-4-2-3-13(20)9-15/h2-11,15H,12-14H2,1H3;2-10,13H,11-12,14-15H2,1H3;2-6,9-10H,7-8,11-12H2,1H3/t15-;;/m1../s1.
What are the key properties of (6R)-5-benzyl-2-[(4-fluorophenoxy)methyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[(3-fluorophenoxy)methyl]-5-[(3-methoxypyrazin-2-yl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-[(4-methylphenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
(6R)-5-benzyl-2-[(4-fluorophenoxy)methyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[(3-fluorophenoxy)methyl]-5-[(3-methoxypyrazin-2-yl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-[(4-methylphenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 1096.21 g/mol, XLogP of 9.13, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-5-benzyl-2-[(4-fluorophenoxy)methyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[(3-fluorophenoxy)methyl]-5-[(3-methoxypyrazin-2-yl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-[(4-methylphenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 158066245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158066245 — identifiers, structure, computed properties (public domain)
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