C105H119BrCl3N13O18 — CID 157310891
3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;4-(5-chloro-2-propanoylphenyl)-1-[1-(1-cyclopropylpyrazol-3-yl)-5,5-dimethyl-3-oxohexan-2-yl]-5-methoxypyridin-2-one;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;(1-cyclopropylpyrazol-3-yl)methanol;ethyl 1-cyclopropylpyrazole-3-carboxylate (PubChem CID 157310891) has the molecular formula C105H119BrCl3N13O18 and a molecular weight of 2037.44 g/mol. Its IUPAC name is 3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;4-(5-chloro-2-propanoylphenyl)-1-[1-(1-cyclopropylpyrazol-3-yl)-5,5-dimethyl-3-oxohexan-2-yl]-5-methoxypyridin-2-one;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;(1-cyclopropylpyrazol-3-yl)methanol;ethyl 1-cyclopropylpyrazole-3-carboxylate.
| Compound Name | 3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;4-(5-chloro-2-propanoylphenyl)-1-[1-(1-cyclopropylpyrazol-3-yl)-5,5-dimethyl-3-oxohexan-2-yl]-5-methoxypyridin-2-one;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;(1-cyclopropylpyrazol-3-yl)methanol;ethyl 1-cyclopropylpyrazole-3-carboxylate |
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| PubChem CID | 157310891 |
| Molecular Formula | C105H119BrCl3N13O18 |
| Molecular Weight | 2037.44 g/mol |
| Exact Mass | 2033.70 |
| IUPAC Name | 3-(bromomethyl)-1-cyclopropylpyrazole;tert-butyl 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]acetate;4-(5-chloro-2-propanoylphenyl)-1-[1-(1-cyclopropylpyrazol-3-yl)-5,5-dimethyl-3-oxohexan-2-yl]-5-methoxypyridin-2-one;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;(1-cyclopropylpyrazol-3-yl)methanol;ethyl 1-cyclopropylpyrazole-3-carboxylate |
| SMILES | BrCc1ccn(C2CC2)n1.CCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccn(C3CC3)n2)C(=O)CC(C)(C)C)cc1OC.CCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccn(C3CC3)n2)C(=O)Cc2ccc(C(=O)O)cc2)cc1OC.CCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(CC(=O)OC(C)(C)C)cc1OC.CCOC(=O)c1ccn(C2CC2)n1.OCc1ccn(C2CC2)n1 |
| InChI | InChI=1S/C32H30ClN3O6.C29H34ClN3O4.C21H24ClNO5.C9H12N2O2.C7H9BrN2.C7H10N2O/c1-3-28(37)24-11-8-21(33)15-25(24)26-17-31(39)35(18-30(26)42-2)27(16-22-12-13-36(34-22)23-9-10-23)29(38)14-19-4-6-20(7-5-19)32(40)41;1-6-25(34)21-10-7-18(30)13-22(21)23-15-28(36)32(17-27(23)37-5)24(26(35)16-29(2,3)4)14-19-11-12-33(31-19)20-8-9-20;1-6-17(24)14-8-7-13(22)9-15(14)16-10-19(25)23(11-18(16)27-5)12-20(26)28-21(2,3)4;1-2-13-9(12)8-5-6-11(10-8)7-3-4-7;8-5-6-3-4-10(9-6)7-1-2-7;10-5-6-3-4-9(8-6)7-1-2-7/h4-8,11-13,15,17-18,23,27H,3,9-10,14,16H2,1-2H3,(H,40,41);7,10-13,15,17,20,24H,6,8-9,14,16H2,1-5H3;7-11H,6,12H2,1-5H3;5-7H,2-4H2,1H3;3-4,7H,1-2,5H2;3-4,7,10H,1-2,5H2 |
| InChIKey | BDAIVPQJVLCZOF-UHFFFAOYSA-N |
| XLogP | 20.02 |
| TPSA | 378.27 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 140 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2037.44 |
| LogP ≤ 5 | 20.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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