C125H103Cl7N32O5S — CID 157400939
3-[(2-chloro-1-methylindol-3-yl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-methoxy-5-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile (PubChem CID 157400939) has the molecular formula C125H103Cl7N32O5S and a molecular weight of 2413.66 g/mol. Its IUPAC name is 3-[(2-chloro-1-methylindol-3-yl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-methoxy-5-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile.
| Compound Name | 3-[(2-chloro-1-methylindol-3-yl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-methoxy-5-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile |
|---|---|
| PubChem CID | 157400939 |
| Molecular Formula | C125H103Cl7N32O5S |
| Molecular Weight | 2413.66 g/mol |
| Exact Mass | 2408.63 |
| IUPAC Name | 3-[(2-chloro-1-methylindol-3-yl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-methoxy-5-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile |
| SMILES | COc1ccc(C)cc1/C=N/c1n[nH]c(Cc2cccc(Cl)c2)c1C#N.CS(=O)(=O)N1CCC(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)CC1.Cn1c(Cl)c(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c2ccccc21.N#Cc1c(/N=C/c2ccc(N3CCCCC3)nc2)n[nH]c1Cc1cccc(Cl)c1.N#Cc1c(/N=C/c2ccc(Oc3ncccn3)cc2)n[nH]c1Cc1cccc(Cl)c1.N#Cc1c(/N=C/c2cccc(Oc3ncccn3)c2)n[nH]c1Cc1cccc(Cl)c1 |
| InChI | InChI=1S/2C22H15ClN6O.C22H21ClN6.C21H15Cl2N5.C20H17ClN4O.C18H20ClN5O2S/c23-17-6-1-4-15(10-17)12-20-19(13-24)21(29-28-20)27-14-16-5-2-7-18(11-16)30-22-25-8-3-9-26-22;23-17-4-1-3-16(11-17)12-20-19(13-24)21(29-28-20)27-14-15-5-7-18(8-6-15)30-22-25-9-2-10-26-22;23-18-6-4-5-16(11-18)12-20-19(13-24)22(28-27-20)26-15-17-7-8-21(25-14-17)29-9-2-1-3-10-29;1-28-19-8-3-2-7-15(19)17(20(28)23)12-25-21-16(11-24)18(26-27-21)10-13-5-4-6-14(22)9-13;1-13-6-7-19(26-2)15(8-13)12-23-20-17(11-22)18(24-25-20)10-14-4-3-5-16(21)9-14;1-27(25,26)24-7-5-13(6-8-24)12-21-18-16(11-20)17(22-23-18)10-14-3-2-4-15(19)9-14/h2*1-11,14H,12H2,(H,28,29);4-8,11,14-15H,1-3,9-10,12H2,(H,27,28);2-9,12H,10H2,1H3,(H,26,27);3-9,12H,10H2,1-2H3,(H,24,25);2-4,9,12-13H,5-8,10H2,1H3,(H,22,23)/b2*27-14+;26-15+;25-12+;23-12+;21-12+ |
| InChIKey | BNDPEIWOZWDIQL-RFSLXXBRSA-N |
| XLogP | 27.29 |
| TPSA | 526.67 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 170 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2413.66 |
| LogP ≤ 5 | 27.29 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|