C176H222N16O5 — CID 160522809
1-tert-butyl-4-propan-2-ylpyrazole;1,3-dimethyl-5-propan-2-ylindazole;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;[(E)-3-methylbut-1-enyl]benzene;1-methyl-2-[(E)-3-methylbut-1-enyl]benzene;2-methyl-N-(3-phenylphenyl)propanamide;2-methyl-6-propan-2-ylindazole;1-methyl-5-propan-2-ylindole;3-methyl-1-(3-propan-2-yloxyphenyl)butan-2-one;2-methyl-N-(3-pyridin-3-ylphenyl)propanamide;1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrazole;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;5-propan-2-yl-1H-indazole (PubChem CID 160522809) has the molecular formula C176H222N16O5 and a molecular weight of 2641.82 g/mol. Its IUPAC name is 1-tert-butyl-4-propan-2-ylpyrazole;1,3-dimethyl-5-propan-2-ylindazole;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;[(E)-3-methylbut-1-enyl]benzene;1-methyl-2-[(E)-3-methylbut-1-enyl]benzene;2-methyl-N-(3-phenylphenyl)propanamide;2-methyl-6-propan-2-ylindazole;1-methyl-5-propan-2-ylindole;3-methyl-1-(3-propan-2-yloxyphenyl)butan-2-one;2-methyl-N-(3-pyridin-3-ylphenyl)propanamide;1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrazole;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;5-propan-2-yl-1H-indazole.
| Compound Name | 1-tert-butyl-4-propan-2-ylpyrazole;1,3-dimethyl-5-propan-2-ylindazole;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;[(E)-3-methylbut-1-enyl]benzene;1-methyl-2-[(E)-3-methylbut-1-enyl]benzene;2-methyl-N-(3-phenylphenyl)propanamide;2-methyl-6-propan-2-ylindazole;1-methyl-5-propan-2-ylindole;3-methyl-1-(3-propan-2-yloxyphenyl)butan-2-one;2-methyl-N-(3-pyridin-3-ylphenyl)propanamide;1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrazole;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;5-propan-2-yl-1H-indazole |
|---|---|
| PubChem CID | 160522809 |
| Molecular Formula | C176H222N16O5 |
| Molecular Weight | 2641.82 g/mol |
| Exact Mass | 2639.76 |
| IUPAC Name | 1-tert-butyl-4-propan-2-ylpyrazole;1,3-dimethyl-5-propan-2-ylindazole;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;[(E)-3-methylbut-1-enyl]benzene;1-methyl-2-[(E)-3-methylbut-1-enyl]benzene;2-methyl-N-(3-phenylphenyl)propanamide;2-methyl-6-propan-2-ylindazole;1-methyl-5-propan-2-ylindole;3-methyl-1-(3-propan-2-yloxyphenyl)butan-2-one;2-methyl-N-(3-pyridin-3-ylphenyl)propanamide;1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrazole;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;5-propan-2-yl-1H-indazole |
| SMILES | CC(C)/C=C/c1ccccc1.CC(C)C(=O)Nc1cccc(-c2ccccc2)c1.CC(C)C(=O)Nc1cccc(-c2cccnc2)c1.CC(C)Oc1cccc(CC(=O)C(C)C)c1.CC(C)c1ccc2[nH]ncc2c1.CC(C)c1ccc2c(ccn2C)c1.CC(C)c1ccc2cn(C)nc2c1.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1cnn(-c2ccccc2)c1.CC(C)c1cnn(C(C)(C)C)c1.CC(C)c1cnn([C@H](C)c2ccccc2)c1.COc1ccc(/C=C/C(C)C)cc1.Cc1ccccc1/C=C/C(C)C.Cc1nn(C)c2ccc(C(C)C)cc12 |
| InChI | InChI=1S/C16H17NO.C15H16N2O.C15H16.C14H18N2.C14H20O2.C12H16N2.C12H14N2.C12H15N.C12H16O.C12H16.C11H14N2.C11H14.C10H12N2.C10H18N2/c1-12(2)16(18)17-15-10-6-9-14(11-15)13-7-4-3-5-8-13;1-11(2)15(18)17-14-7-3-5-12(9-14)13-6-4-8-16-10-13;1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-11(2)14-9-15-16(10-14)12(3)13-7-5-4-6-8-13;1-10(2)14(15)9-12-6-5-7-13(8-12)16-11(3)4;1-8(2)10-5-6-12-11(7-10)9(3)13-14(12)4;1-10(2)11-8-13-14(9-11)12-6-4-3-5-7-12;1-9(2)10-4-5-12-11(8-10)6-7-13(12)3;1-10(2)4-5-11-6-8-12(13-3)9-7-11;1-10(2)8-9-12-7-5-4-6-11(12)3;1-8(2)9-4-5-10-7-13(3)12-11(10)6-9;1-10(2)8-9-11-6-4-3-5-7-11;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-8(2)9-6-11-12(7-9)10(3,4)5/h3-12H,1-2H3,(H,17,18);3-11H,1-2H3,(H,17,18);3-12H,1-2H3;4-12H,1-3H3;5-8,10-11H,9H2,1-4H3;5-8H,1-4H3;3-10H,1-2H3;4-9H,1-3H3;4-10H,1-3H3;4-10H,1-3H3;4-8H,1-3H3;3-10H,1-2H3;3-7H,1-2H3,(H,11,12);6-8H,1-5H3/b;;;;;;;;5-4+;9-8+;;9-8+;;/t;;;12-;;;;;;;;;;/m...1........../s1 |
| InChIKey | QUMRNTCJLLSYMK-ZFVBVMEDSA-N |
| XLogP | 46.46 |
| TPSA | 229.33 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 197 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2641.82 |
| LogP ≤ 5 | 46.46 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 18 |