C146H129Cl8N37O9S2 — CID 159510068
3-[[5-chloro-1-methyl-3-(phenylsulfanylmethyl)pyrazol-4-yl]methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2-methyl-1H-indol-3-yl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2-thiophen-2-ylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide (PubChem CID 159510068) has the molecular formula C146H129Cl8N37O9S2 and a molecular weight of 2893.65 g/mol. Its IUPAC name is 3-[[5-chloro-1-methyl-3-(phenylsulfanylmethyl)pyrazol-4-yl]methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2-methyl-1H-indol-3-yl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2-thiophen-2-ylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide.
| Compound Name | 3-[[5-chloro-1-methyl-3-(phenylsulfanylmethyl)pyrazol-4-yl]methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2-methyl-1H-indol-3-yl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2-thiophen-2-ylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide |
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| PubChem CID | 159510068 |
| Molecular Formula | C146H129Cl8N37O9S2 |
| Molecular Weight | 2893.65 g/mol |
| Exact Mass | 2887.77 |
| IUPAC Name | 3-[[5-chloro-1-methyl-3-(phenylsulfanylmethyl)pyrazol-4-yl]methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2-methyl-1H-indol-3-yl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2-thiophen-2-ylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide |
| SMILES | CCc1nc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)c(C)[nH]1.Cc1[nH]c2ccccc2c1/C=N/c1n[nH]c(Cc2cccc(Cl)c2)c1C(N)=O.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)cc1O.Cn1nc(CSc2ccccc2)c(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)c1Cl.NC(=O)c1c(/N=C/c2ccc(N3CCCC3)nc2)n[nH]c1Cc1cccc(Cl)c1.NC(=O)c1c(/N=C/c2ccc(Oc3ncccn3)cc2)n[nH]c1Cc1cccc(Cl)c1.NC(=O)c1c(/N=C/c2ccccc2-c2cccs2)n[nH]c1Cc1cccc(Cl)c1 |
| InChI | InChI=1S/C23H20Cl2N6OS.C22H17ClN6O2.C22H17ClN4OS.C21H21ClN6O.C21H18ClN5O.C19H17ClN4O2.C18H19ClN6O/c1-31-21(25)17(19(30-31)13-33-16-8-3-2-4-9-16)12-27-23-20(22(26)32)18(28-29-23)11-14-6-5-7-15(24)10-14;23-16-4-1-3-15(11-16)12-18-19(20(24)30)21(29-28-18)27-13-14-5-7-17(8-6-14)31-22-25-9-2-10-26-22;23-16-7-3-5-14(11-16)12-18-20(21(24)28)22(27-26-18)25-13-15-6-1-2-8-17(15)19-9-4-10-29-19;22-16-5-3-4-14(10-16)11-17-19(20(23)29)21(27-26-17)25-13-15-6-7-18(24-12-15)28-8-1-2-9-28;1-12-16(15-7-2-3-8-17(15)25-12)11-24-21-19(20(23)28)18(26-27-21)10-13-5-4-6-14(22)9-13;1-11-5-6-13(9-16(11)25)10-22-19-17(18(21)26)15(23-24-19)8-12-3-2-4-14(20)7-12;1-3-15-22-10(2)14(23-15)9-21-18-16(17(20)26)13(24-25-18)8-11-5-4-6-12(19)7-11/h2-10,12H,11,13H2,1H3,(H2,26,32)(H,28,29);1-11,13H,12H2,(H2,24,30)(H,28,29);1-11,13H,12H2,(H2,24,28)(H,26,27);3-7,10,12-13H,1-2,8-9,11H2,(H2,23,29)(H,26,27);2-9,11,25H,10H2,1H3,(H2,23,28)(H,26,27);2-7,9-10,25H,8H2,1H3,(H2,21,26)(H,23,24);4-7,9H,3,8H2,1-2H3,(H2,20,26)(H,22,23)(H,24,25)/b27-12+;27-13+;2*25-13+;24-11+;22-10+;21-9+ |
| InChIKey | MAMGBYIWZKYXHR-PJBNWEMNSA-N |
| XLogP | 28.91 |
| TPSA | 722.57 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 202 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2893.65 |
| LogP ≤ 5 | 28.91 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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