C141H105Cl7F7N33O14 — CID 158989313
2-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-5-chloro-6-fluoro-1H-benzimidazole;[5-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol;[4-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)phenyl]methanol;[3-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-5-methoxyphenyl]methanol;[4-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-3-methoxyphenyl]methanol;[4-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol;5-chloro-6-fluoro-2-(3-phenyl-1H-pyrazol-5-yl)-1H-benzimidazole;2-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole (PubChem CID 158989313) has the molecular formula C141H105Cl7F7N33O14 and a molecular weight of 2866.76 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-5-chloro-6-fluoro-1H-benzimidazole;[5-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol;[4-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)phenyl]methanol;[3-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-5-methoxyphenyl]methanol;[4-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-3-methoxyphenyl]methanol;[4-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol;5-chloro-6-fluoro-2-(3-phenyl-1H-pyrazol-5-yl)-1H-benzimidazole;2-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole.
| Compound Name | 2-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-5-chloro-6-fluoro-1H-benzimidazole;[5-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol;[4-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)phenyl]methanol;[3-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-5-methoxyphenyl]methanol;[4-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-3-methoxyphenyl]methanol;[4-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol;5-chloro-6-fluoro-2-(3-phenyl-1H-pyrazol-5-yl)-1H-benzimidazole;2-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole |
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| PubChem CID | 158989313 |
| Molecular Formula | C141H105Cl7F7N33O14 |
| Molecular Weight | 2866.76 g/mol |
| Exact Mass | 2861.62 |
| IUPAC Name | 2-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-5-chloro-6-fluoro-1H-benzimidazole;[5-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol;[4-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)phenyl]methanol;[3-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-5-methoxyphenyl]methanol;[4-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-3-methoxyphenyl]methanol;[4-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol;5-chloro-6-fluoro-2-(3-phenyl-1H-pyrazol-5-yl)-1H-benzimidazole;2-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole |
| SMILES | COc1cc(-c2cc(-c3nc4cc(Cl)c(F)cc4[nH]3)[nH]n2)cc(CO)c1CO.COc1cc(CO)cc(-c2cc(-c3nc4cc(Cl)c(F)cc4[nH]3)[nH]n2)c1.COc1cc(CO)ccc1-c1cc(-c2nc3cc(Cl)c(F)cc3[nH]2)[nH]n1.Cc1ccc(-c2cc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]n2)cc1C.Fc1cc2[nH]c(-c3cc(-c4ccc5c(c4)OCO5)n[nH]3)nc2cc1Cl.Fc1cc2[nH]c(-c3cc(-c4ccccc4)n[nH]3)nc2cc1Cl.OCc1ccc(-c2cc(-c3nc4cc(Cl)c(F)cc4[nH]3)[nH]n2)cc1.OCc1ccc(-c2cc(-c3nc4cc(Cl)c(F)cc4[nH]3)[nH]n2)cc1CO |
| InChI | InChI=1S/C19H16ClFN4O3.3C18H14ClFN4O2.C18H15N5O2.C17H10ClFN4O2.C17H12ClFN4O.C16H10ClFN4/c1-28-18-3-9(2-10(7-26)11(18)8-27)14-6-17(25-24-14)19-22-15-4-12(20)13(21)5-16(15)23-19;1-26-11-3-9(8-25)2-10(4-11)14-7-17(24-23-14)18-21-15-5-12(19)13(20)6-16(15)22-18;1-26-17-4-9(8-25)2-3-10(17)13-7-16(24-23-13)18-21-14-5-11(19)12(20)6-15(14)22-18;19-12-4-15-16(5-13(12)20)22-18(21-15)17-6-14(23-24-17)9-1-2-10(7-25)11(3-9)8-26;1-10-3-4-12(7-11(10)2)15-9-17(22-21-15)18-19-14-6-5-13(23(24)25)8-16(14)20-18;18-9-4-12-13(5-10(9)19)21-17(20-12)14-6-11(22-23-14)8-1-2-15-16(3-8)25-7-24-15;18-11-5-14-15(6-12(11)19)21-17(20-14)16-7-13(22-23-16)10-3-1-9(8-24)2-4-10;17-10-6-13-14(7-11(10)18)20-16(19-13)15-8-12(21-22-15)9-4-2-1-3-5-9/h2-6,26-27H,7-8H2,1H3,(H,22,23)(H,24,25);2*2-7,25H,8H2,1H3,(H,21,22)(H,23,24);1-6,25-26H,7-8H2,(H,21,22)(H,23,24);3-9H,1-2H3,(H,19,20)(H,21,22);1-6H,7H2,(H,20,21)(H,22,23);1-7,24H,8H2,(H,20,21)(H,22,23);1-8H,(H,19,20)(H,21,22) |
| InChIKey | JPYSRWLJTYPOSB-UHFFFAOYSA-N |
| XLogP | 31.23 |
| TPSA | 689.78 Ų |
| H-Bond Donors | 23 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 202 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2866.76 |
| LogP ≤ 5 | 31.23 |
| H-Bond Donors ≤ 5 | 23 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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