[3-(1,1-difluoroethyl)-4-fluorophenyl]-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2,6-difluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-methylphenyl)methanone;(3-methoxypyrazin-2-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
C126H122F6N20O13 — CID 159368821
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[3-(1,1-difluoroethyl)-4-fluorophenyl]-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2,6-difluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-methylphenyl)methanone;(3-methoxypyrazin-2-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
SMILESCC(F)(F)c1cc(C(=O)N2CCn3nc(OCc4ccccc4)cc3C2)ccc1F.COc1nccnc1C(=O)N1CCn2nc(OCc3ccccc3)cc2C1.Cc1ccc(C(=O)N2CCCn3nc(OCc4cccc(F)c4)cc3C2)cc1.Cc1ccc(C(=O)N2CCCn3nc(OCc4ccccc4)cc3C2)cc1.Cc1ccc(C(=O)N2CCn3nc(OCc4ccccc4)cc3C2)cc1.O=C(c1c(F)cccc1F)N1CCn2nc(OCc3ccccc3)cc2C1
InChIInChI=1S/C22H20F3N3O2.C22H22FN3O2.C22H23N3O2.C21H21N3O2.C20H17F2N3O2.C19H19N5O3/c1-22(24,25)18-11-16(7-8-19(18)23)21(29)27-9-10-28-17(13-27)12-20(26-28)30-14-15-5-3-2-4-6-15;1-16-6-8-18(9-7-16)22(27)25-10-3-11-26-20(14-25)13-21(24-26)28-15-17-4-2-5-19(23)12-17;1-17-8-10-19(11-9-17)22(26)24-12-5-13-25-20(15-24)14-21(23-25)27-16-18-6-3-2-4-7-18;1-16-7-9-18(10-8-16)21(25)23-11-12-24-19(14-23)13-20(22-24)26-15-17-5-3-2-4-6-17;21-16-7-4-8-17(22)19(16)20(26)24-9-10-25-15(12-24)11-18(23-25)27-13-14-5-2-1-3-6-14;1-26-18-17(20-7-8-21-18)19(25)23-9-10-24-15(12-23)11-16(22-24)27-13-14-5-3-2-4-6-14/h2-8,11-12H,9-10,13-14H2,1H3;2,4-9,12-13H,3,10-11,14-15H2,1H3;2-4,6-11,14H,5,12-13,15-16H2,1H3;2-10,13H,11-12,14-15H2,1H3;1-8,11H,9-10,12-13H2;2-8,11H,9-10,12-13H2,1H3
InChIKeyLJLYDOFUVDXEEQ-UHFFFAOYSA-N
MW2238.48 g/mol
LogP20.88
Rot. Bonds26
About [3-(1,1-difluoroethyl)-4-fluorophenyl]-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2,6-difluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-methylphenyl)methanone;(3-methoxypyrazin-2-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
[3-(1,1-difluoroethyl)-4-fluorophenyl]-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2,6-difluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-methylphenyl)methanone;(3-methoxypyrazin-2-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone (PubChem CID 159368821) has the molecular formula C126H122F6N20O13 and a molecular weight of 2238.48 g/mol. Its IUPAC name is [3-(1,1-difluoroethyl)-4-fluorophenyl]-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2,6-difluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-methylphenyl)methanone;(3-methoxypyrazin-2-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone.
Molecular Properties
| Compound Name | [3-(1,1-difluoroethyl)-4-fluorophenyl]-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2,6-difluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-methylphenyl)methanone;(3-methoxypyrazin-2-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone |
|---|---|
| PubChem CID | 159368821 |
| Molecular Formula | C126H122F6N20O13 |
| Molecular Weight | 2238.48 g/mol |
| Exact Mass | 2236.94 |
| IUPAC Name | [3-(1,1-difluoroethyl)-4-fluorophenyl]-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2,6-difluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-methylphenyl)methanone;(3-methoxypyrazin-2-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone |
| SMILES | CC(F)(F)c1cc(C(=O)N2CCn3nc(OCc4ccccc4)cc3C2)ccc1F.COc1nccnc1C(=O)N1CCn2nc(OCc3ccccc3)cc2C1.Cc1ccc(C(=O)N2CCCn3nc(OCc4cccc(F)c4)cc3C2)cc1.Cc1ccc(C(=O)N2CCCn3nc(OCc4ccccc4)cc3C2)cc1.Cc1ccc(C(=O)N2CCn3nc(OCc4ccccc4)cc3C2)cc1.O=C(c1c(F)cccc1F)N1CCn2nc(OCc3ccccc3)cc2C1 |
| InChI | InChI=1S/C22H20F3N3O2.C22H22FN3O2.C22H23N3O2.C21H21N3O2.C20H17F2N3O2.C19H19N5O3/c1-22(24,25)18-11-16(7-8-19(18)23)21(29)27-9-10-28-17(13-27)12-20(26-28)30-14-15-5-3-2-4-6-15;1-16-6-8-18(9-7-16)22(27)25-10-3-11-26-20(14-25)13-21(24-26)28-15-17-4-2-5-19(23)12-17;1-17-8-10-19(11-9-17)22(26)24-12-5-13-25-20(15-24)14-21(23-25)27-16-18-6-3-2-4-7-18;1-16-7-9-18(10-8-16)21(25)23-11-12-24-19(14-23)13-20(22-24)26-15-17-5-3-2-4-6-17;21-16-7-4-8-17(22)19(16)20(26)24-9-10-25-15(12-24)11-18(23-25)27-13-14-5-2-1-3-6-14;1-26-18-17(20-7-8-21-18)19(25)23-9-10-24-15(12-23)11-16(22-24)27-13-14-5-3-2-4-6-14/h2-8,11-12H,9-10,13-14H2,1H3;2,4-9,12-13H,3,10-11,14-15H2,1H3;2-4,6-11,14H,5,12-13,15-16H2,1H3;2-10,13H,11-12,14-15H2,1H3;1-8,11H,9-10,12-13H2;2-8,11H,9-10,12-13H2,1H3 |
| InChIKey | LJLYDOFUVDXEEQ-UHFFFAOYSA-N |
| XLogP | 20.88 |
| TPSA | 319.17 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 165 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2238.48 |
| LogP ≤ 5 | 20.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 27 |
Frequently Asked Questions
What is the IUPAC name of [3-(1,1-difluoroethyl)-4-fluorophenyl]-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2,6-difluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-methylphenyl)methanone;(3-methoxypyrazin-2-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone?
The IUPAC name of [3-(1,1-difluoroethyl)-4-fluorophenyl]-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2,6-difluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-methylphenyl)methanone;(3-methoxypyrazin-2-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone (CID 159368821) is [3-(1,1-difluoroethyl)-4-fluorophenyl]-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2,6-difluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-methylphenyl)methanone;(3-methoxypyrazin-2-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone.
What is the SMILES notation for [3-(1,1-difluoroethyl)-4-fluorophenyl]-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2,6-difluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-methylphenyl)methanone;(3-methoxypyrazin-2-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone?
The canonical SMILES for [3-(1,1-difluoroethyl)-4-fluorophenyl]-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2,6-difluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-methylphenyl)methanone;(3-methoxypyrazin-2-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone is CC(F)(F)c1cc(C(=O)N2CCn3nc(OCc4ccccc4)cc3C2)ccc1F.COc1nccnc1C(=O)N1CCn2nc(OCc3ccccc3)cc2C1.Cc1ccc(C(=O)N2CCCn3nc(OCc4cccc(F)c4)cc3C2)cc1.Cc1ccc(C(=O)N2CCCn3nc(OCc4ccccc4)cc3C2)cc1.Cc1ccc(C(=O)N2CCn3nc(OCc4ccccc4)cc3C2)cc1.O=C(c1c(F)cccc1F)N1CCn2nc(OCc3ccccc3)cc2C1.
What is the InChIKey of [3-(1,1-difluoroethyl)-4-fluorophenyl]-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2,6-difluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-methylphenyl)methanone;(3-methoxypyrazin-2-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone?
The InChIKey is LJLYDOFUVDXEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2.C22H22FN3O2.C22H23N3O2.C21H21N3O2.C20H17F2N3O2.C19H19N5O3/c1-22(24,25)18-11-16(7-8-19(18)23)21(29)27-9-10-28-17(13-27)12-20(26-28)30-14-15-5-3-2-4-6-15;1-16-6-8-18(9-7-16)22(27)25-10-3-11-26-20(14-25)13-21(24-26)28-15-17-4-2-5-19(23)12-17;1-17-8-10-19(11-9-17)22(26)24-12-5-13-25-20(15-24)14-21(23-25)27-16-18-6-3-2-4-7-18;1-16-7-9-18(10-8-16)21(25)23-11-12-24-19(14-23)13-20(22-24)26-15-17-5-3-2-4-6-17;21-16-7-4-8-17(22)19(16)20(26)24-9-10-25-15(12-24)11-18(23-25)27-13-14-5-2-1-3-6-14;1-26-18-17(20-7-8-21-18)19(25)23-9-10-24-15(12-23)11-16(22-24)27-13-14-5-3-2-4-6-14/h2-8,11-12H,9-10,13-14H2,1H3;2,4-9,12-13H,3,10-11,14-15H2,1H3;2-4,6-11,14H,5,12-13,15-16H2,1H3;2-10,13H,11-12,14-15H2,1H3;1-8,11H,9-10,12-13H2;2-8,11H,9-10,12-13H2,1H3.
What are the key properties of [3-(1,1-difluoroethyl)-4-fluorophenyl]-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2,6-difluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-methylphenyl)methanone;(3-methoxypyrazin-2-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone?
[3-(1,1-difluoroethyl)-4-fluorophenyl]-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2,6-difluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-methylphenyl)methanone;(3-methoxypyrazin-2-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone has a molecular weight of 2238.48 g/mol, XLogP of 20.88, 26 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-difluoroethyl)-4-fluorophenyl]-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2,6-difluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-methylphenyl)methanone;(3-methoxypyrazin-2-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone is sourced from PubChem (CID 159368821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159368821 — identifiers, structure, computed properties (public domain)
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