1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-(3,5-diphenylpyrazol-1-yl)-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
C102H93F3N18O6S2 — CID 159329710
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-(3,5-diphenylpyrazol-1-yl)-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
SMILESCOc1cccc(N2CCN(C(=O)Cn3nc(-c4ccccc4)cc3-c3ccccc3)CC2=O)c1.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccccc3)cc1-c1ccccc1)C2.Nc1ccc2c(c1)CCN(C(=O)Cn1nc(-c3ccccc3)cc1-c1ccccc1)CC2.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C28H26N4O3.C27H26N4O.C24H21F3N6OS.C23H20N4OS/c1-35-24-14-8-13-23(17-24)31-16-15-30(19-28(31)34)27(33)20-32-26(22-11-6-3-7-12-22)18-25(29-32)21-9-4-2-5-10-21;28-24-12-11-20-13-15-30(16-14-23(20)17-24)27(32)19-31-26(22-9-5-2-6-10-22)18-25(29-31)21-7-3-1-4-8-21;25-24(26,27)22-28-29-23(35-22)32-13-11-31(12-14-32)21(34)16-33-20(18-9-5-2-6-10-18)15-19(30-33)17-7-3-1-4-8-17;1-16-24-20-13-26(14-22(20)29-16)23(28)15-27-21(18-10-6-3-7-11-18)12-19(25-27)17-8-4-2-5-9-17/h2-14,17-18H,15-16,19-20H2,1H3;1-12,17-18H,13-16,19,28H2;1-10,15H,11-14,16H2;2-12H,13-15H2,1H3
InChIKeyLEUZLJACXFRRPK-UHFFFAOYSA-N
MW1788.11 g/mol
LogP17.49
Rot. Bonds19
About 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-(3,5-diphenylpyrazol-1-yl)-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-(3,5-diphenylpyrazol-1-yl)-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone (PubChem CID 159329710) has the molecular formula C102H93F3N18O6S2 and a molecular weight of 1788.11 g/mol. Its IUPAC name is 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-(3,5-diphenylpyrazol-1-yl)-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-(3,5-diphenylpyrazol-1-yl)-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone |
|---|---|
| PubChem CID | 159329710 |
| Molecular Formula | C102H93F3N18O6S2 |
| Molecular Weight | 1788.11 g/mol |
| Exact Mass | 1786.69 |
| IUPAC Name | 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-(3,5-diphenylpyrazol-1-yl)-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone |
| SMILES | COc1cccc(N2CCN(C(=O)Cn3nc(-c4ccccc4)cc3-c3ccccc3)CC2=O)c1.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccccc3)cc1-c1ccccc1)C2.Nc1ccc2c(c1)CCN(C(=O)Cn1nc(-c3ccccc3)cc1-c1ccccc1)CC2.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCN(c2nnc(C(F)(F)F)s2)CC1 |
| InChI | InChI=1S/C28H26N4O3.C27H26N4O.C24H21F3N6OS.C23H20N4OS/c1-35-24-14-8-13-23(17-24)31-16-15-30(19-28(31)34)27(33)20-32-26(22-11-6-3-7-12-22)18-25(29-32)21-9-4-2-5-10-21;28-24-12-11-20-13-15-30(16-14-23(20)17-24)27(32)19-31-26(22-9-5-2-6-10-22)18-25(29-31)21-7-3-1-4-8-21;25-24(26,27)22-28-29-23(35-22)32-13-11-31(12-14-32)21(34)16-33-20(18-9-5-2-6-10-18)15-19(30-33)17-7-3-1-4-8-17;1-16-24-20-13-26(14-22(20)29-16)23(28)15-27-21(18-10-6-3-7-11-18)12-19(25-27)17-8-4-2-5-9-17/h2-14,17-18H,15-16,19-20H2,1H3;1-12,17-18H,13-16,19,28H2;1-10,15H,11-14,16H2;2-12H,13-15H2,1H3 |
| InChIKey | LEUZLJACXFRRPK-UHFFFAOYSA-N |
| XLogP | 17.49 |
| TPSA | 249.99 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 131 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1788.11 |
| LogP ≤ 5 | 17.49 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-(3,5-diphenylpyrazol-1-yl)-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-(3,5-diphenylpyrazol-1-yl)-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone (CID 159329710) is 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-(3,5-diphenylpyrazol-1-yl)-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-(3,5-diphenylpyrazol-1-yl)-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-(3,5-diphenylpyrazol-1-yl)-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone is COc1cccc(N2CCN(C(=O)Cn3nc(-c4ccccc4)cc3-c3ccccc3)CC2=O)c1.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccccc3)cc1-c1ccccc1)C2.Nc1ccc2c(c1)CCN(C(=O)Cn1nc(-c3ccccc3)cc1-c1ccccc1)CC2.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-(3,5-diphenylpyrazol-1-yl)-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone?
The InChIKey is LEUZLJACXFRRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3.C27H26N4O.C24H21F3N6OS.C23H20N4OS/c1-35-24-14-8-13-23(17-24)31-16-15-30(19-28(31)34)27(33)20-32-26(22-11-6-3-7-12-22)18-25(29-32)21-9-4-2-5-10-21;28-24-12-11-20-13-15-30(16-14-23(20)17-24)27(32)19-31-26(22-9-5-2-6-10-22)18-25(29-31)21-7-3-1-4-8-21;25-24(26,27)22-28-29-23(35-22)32-13-11-31(12-14-32)21(34)16-33-20(18-9-5-2-6-10-18)15-19(30-33)17-7-3-1-4-8-17;1-16-24-20-13-26(14-22(20)29-16)23(28)15-27-21(18-10-6-3-7-11-18)12-19(25-27)17-8-4-2-5-9-17/h2-14,17-18H,15-16,19-20H2,1H3;1-12,17-18H,13-16,19,28H2;1-10,15H,11-14,16H2;2-12H,13-15H2,1H3.
What are the key properties of 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-(3,5-diphenylpyrazol-1-yl)-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone?
1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-(3,5-diphenylpyrazol-1-yl)-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone has a molecular weight of 1788.11 g/mol, XLogP of 17.49, 19 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-(3,5-diphenylpyrazol-1-yl)-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 159329710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159329710 — identifiers, structure, computed properties (public domain)
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