1-tert-butyl-3-cyclopropyl-5-propan-2-ylpyrazole;2-tert-butyl-4-propan-2-ylpyridine;N,N-dimethyl-4-propan-2-ylpyridin-2-amine;2-ethoxy-3-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;5-ethoxy-2-propan-2-ylpyridine;N-ethyl-3-propan-2-ylpyridin-2-amine;2-methoxy-3-propan-2-ylpyridine;5-methyl-1-(4-methylphenyl)-4-propan-2-ylpyrazole;6-methyl-2-propan-2-ylimidazo[1,2-a]pyridine;2-piperidin-1-yl-4-propan-2-ylpyridine;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylquinoline;3-propan-2-ylquinoline;5-propan-2-ylquinoxaline
C167H232N22O4S — CID 158824018
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-tert-butyl-3-cyclopropyl-5-propan-2-ylpyrazole;2-tert-butyl-4-propan-2-ylpyridine;N,N-dimethyl-4-propan-2-ylpyridin-2-amine;2-ethoxy-3-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;5-ethoxy-2-propan-2-ylpyridine;N-ethyl-3-propan-2-ylpyridin-2-amine;2-methoxy-3-propan-2-ylpyridine;5-methyl-1-(4-methylphenyl)-4-propan-2-ylpyrazole;6-methyl-2-propan-2-ylimidazo[1,2-a]pyridine;2-piperidin-1-yl-4-propan-2-ylpyridine;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylquinoline;3-propan-2-ylquinoline;5-propan-2-ylquinoxaline
SMILESCC(C)c1cc(C2CC2)nn1C(C)(C)C.CC(C)c1ccc2ccccc2n1.CC(C)c1ccc2ncsc2c1.CC(C)c1cccc2nccnc12.CC(C)c1ccnc(C(C)(C)C)c1.CC(C)c1ccnc(N(C)C)c1.CC(C)c1ccnc(N2CCCCC2)c1.CC(C)c1cnc2ccccc2c1.CCNc1ncccc1C(C)C.CCOc1ccc(C(C)C)cn1.CCOc1ccc(C(C)C)nc1.CCOc1ncccc1C(C)C.COc1ncccc1C(C)C.Cc1ccc(-n2ncc(C(C)C)c2C)cc1.Cc1ccc2nc(C(C)C)cn2c1
InChIInChI=1S/C14H18N2.C13H22N2.C13H20N2.2C12H13N.C12H19N.C11H14N2.C11H12N2.2C10H16N2.3C10H15NO.C10H11NS.C9H13NO/c1-10(2)14-9-15-16(12(14)4)13-7-5-11(3)6-8-13;1-9(2)12-8-11(10-6-7-10)14-15(12)13(3,4)5;1-11(2)12-6-7-14-13(10-12)15-8-4-3-5-9-15;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-9(2)11-8-7-10-5-3-4-6-12(10)13-11;1-9(2)10-6-7-13-11(8-10)12(3,4)5;1-8(2)10-7-13-6-9(3)4-5-11(13)12-10;1-8(2)9-4-3-5-10-11(9)13-7-6-12-10;1-8(2)9-5-6-11-10(7-9)12(3)4;1-4-11-10-9(8(2)3)6-5-7-12-10;1-4-12-9-5-6-10(8(2)3)11-7-9;1-4-12-10-6-5-9(7-11-10)8(2)3;1-4-12-10-9(8(2)3)6-5-7-11-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-5-4-6-10-9(8)11-3/h5-10H,1-4H3;8-10H,6-7H2,1-5H3;6-7,10-11H,3-5,8-9H2,1-2H3;2*3-9H,1-2H3;6-9H,1-5H3;4-8H,1-3H3;3-8H,1-2H3;5-8H,1-4H3;5-8H,4H2,1-3H3,(H,11,12);3*5-8H,4H2,1-3H3;3-7H,1-2H3;4-7H,1-3H3
InChIKeyIWFOFHWMIIVJGM-UHFFFAOYSA-N
MW2643.91 g/mol
LogP44.54
Rot. Bonds28
About 1-tert-butyl-3-cyclopropyl-5-propan-2-ylpyrazole;2-tert-butyl-4-propan-2-ylpyridine;N,N-dimethyl-4-propan-2-ylpyridin-2-amine;2-ethoxy-3-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;5-ethoxy-2-propan-2-ylpyridine;N-ethyl-3-propan-2-ylpyridin-2-amine;2-methoxy-3-propan-2-ylpyridine;5-methyl-1-(4-methylphenyl)-4-propan-2-ylpyrazole;6-methyl-2-propan-2-ylimidazo[1,2-a]pyridine;2-piperidin-1-yl-4-propan-2-ylpyridine;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylquinoline;3-propan-2-ylquinoline;5-propan-2-ylquinoxaline
1-tert-butyl-3-cyclopropyl-5-propan-2-ylpyrazole;2-tert-butyl-4-propan-2-ylpyridine;N,N-dimethyl-4-propan-2-ylpyridin-2-amine;2-ethoxy-3-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;5-ethoxy-2-propan-2-ylpyridine;N-ethyl-3-propan-2-ylpyridin-2-amine;2-methoxy-3-propan-2-ylpyridine;5-methyl-1-(4-methylphenyl)-4-propan-2-ylpyrazole;6-methyl-2-propan-2-ylimidazo[1,2-a]pyridine;2-piperidin-1-yl-4-propan-2-ylpyridine;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylquinoline;3-propan-2-ylquinoline;5-propan-2-ylquinoxaline (PubChem CID 158824018) has the molecular formula C167H232N22O4S and a molecular weight of 2643.91 g/mol. Its IUPAC name is 1-tert-butyl-3-cyclopropyl-5-propan-2-ylpyrazole;2-tert-butyl-4-propan-2-ylpyridine;N,N-dimethyl-4-propan-2-ylpyridin-2-amine;2-ethoxy-3-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;5-ethoxy-2-propan-2-ylpyridine;N-ethyl-3-propan-2-ylpyridin-2-amine;2-methoxy-3-propan-2-ylpyridine;5-methyl-1-(4-methylphenyl)-4-propan-2-ylpyrazole;6-methyl-2-propan-2-ylimidazo[1,2-a]pyridine;2-piperidin-1-yl-4-propan-2-ylpyridine;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylquinoline;3-propan-2-ylquinoline;5-propan-2-ylquinoxaline.
Molecular Properties
| Compound Name | 1-tert-butyl-3-cyclopropyl-5-propan-2-ylpyrazole;2-tert-butyl-4-propan-2-ylpyridine;N,N-dimethyl-4-propan-2-ylpyridin-2-amine;2-ethoxy-3-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;5-ethoxy-2-propan-2-ylpyridine;N-ethyl-3-propan-2-ylpyridin-2-amine;2-methoxy-3-propan-2-ylpyridine;5-methyl-1-(4-methylphenyl)-4-propan-2-ylpyrazole;6-methyl-2-propan-2-ylimidazo[1,2-a]pyridine;2-piperidin-1-yl-4-propan-2-ylpyridine;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylquinoline;3-propan-2-ylquinoline;5-propan-2-ylquinoxaline |
|---|---|
| PubChem CID | 158824018 |
| Molecular Formula | C167H232N22O4S |
| Molecular Weight | 2643.91 g/mol |
| Exact Mass | 2641.83 |
| IUPAC Name | 1-tert-butyl-3-cyclopropyl-5-propan-2-ylpyrazole;2-tert-butyl-4-propan-2-ylpyridine;N,N-dimethyl-4-propan-2-ylpyridin-2-amine;2-ethoxy-3-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;5-ethoxy-2-propan-2-ylpyridine;N-ethyl-3-propan-2-ylpyridin-2-amine;2-methoxy-3-propan-2-ylpyridine;5-methyl-1-(4-methylphenyl)-4-propan-2-ylpyrazole;6-methyl-2-propan-2-ylimidazo[1,2-a]pyridine;2-piperidin-1-yl-4-propan-2-ylpyridine;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylquinoline;3-propan-2-ylquinoline;5-propan-2-ylquinoxaline |
| SMILES | CC(C)c1cc(C2CC2)nn1C(C)(C)C.CC(C)c1ccc2ccccc2n1.CC(C)c1ccc2ncsc2c1.CC(C)c1cccc2nccnc12.CC(C)c1ccnc(C(C)(C)C)c1.CC(C)c1ccnc(N(C)C)c1.CC(C)c1ccnc(N2CCCCC2)c1.CC(C)c1cnc2ccccc2c1.CCNc1ncccc1C(C)C.CCOc1ccc(C(C)C)cn1.CCOc1ccc(C(C)C)nc1.CCOc1ncccc1C(C)C.COc1ncccc1C(C)C.Cc1ccc(-n2ncc(C(C)C)c2C)cc1.Cc1ccc2nc(C(C)C)cn2c1 |
| InChI | InChI=1S/C14H18N2.C13H22N2.C13H20N2.2C12H13N.C12H19N.C11H14N2.C11H12N2.2C10H16N2.3C10H15NO.C10H11NS.C9H13NO/c1-10(2)14-9-15-16(12(14)4)13-7-5-11(3)6-8-13;1-9(2)12-8-11(10-6-7-10)14-15(12)13(3,4)5;1-11(2)12-6-7-14-13(10-12)15-8-4-3-5-9-15;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-9(2)11-8-7-10-5-3-4-6-12(10)13-11;1-9(2)10-6-7-13-11(8-10)12(3,4)5;1-8(2)10-7-13-6-9(3)4-5-11(13)12-10;1-8(2)9-4-3-5-10-11(9)13-7-6-12-10;1-8(2)9-5-6-11-10(7-9)12(3)4;1-4-11-10-9(8(2)3)6-5-7-12-10;1-4-12-9-5-6-10(8(2)3)11-7-9;1-4-12-10-6-5-9(7-11-10)8(2)3;1-4-12-10-9(8(2)3)6-5-7-11-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-5-4-6-10-9(8)11-3/h5-10H,1-4H3;8-10H,6-7H2,1-5H3;6-7,10-11H,3-5,8-9H2,1-2H3;2*3-9H,1-2H3;6-9H,1-5H3;4-8H,1-3H3;3-8H,1-2H3;5-8H,1-4H3;5-8H,4H2,1-3H3,(H,11,12);3*5-8H,4H2,1-3H3;3-7H,1-2H3;4-7H,1-3H3 |
| InChIKey | IWFOFHWMIIVJGM-UHFFFAOYSA-N |
| XLogP | 44.54 |
| TPSA | 275.94 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 194 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2643.91 |
| LogP ≤ 5 | 44.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 27 |
Frequently Asked Questions
What is the IUPAC name of 1-tert-butyl-3-cyclopropyl-5-propan-2-ylpyrazole;2-tert-butyl-4-propan-2-ylpyridine;N,N-dimethyl-4-propan-2-ylpyridin-2-amine;2-ethoxy-3-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;5-ethoxy-2-propan-2-ylpyridine;N-ethyl-3-propan-2-ylpyridin-2-amine;2-methoxy-3-propan-2-ylpyridine;5-methyl-1-(4-methylphenyl)-4-propan-2-ylpyrazole;6-methyl-2-propan-2-ylimidazo[1,2-a]pyridine;2-piperidin-1-yl-4-propan-2-ylpyridine;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylquinoline;3-propan-2-ylquinoline;5-propan-2-ylquinoxaline?
The IUPAC name of 1-tert-butyl-3-cyclopropyl-5-propan-2-ylpyrazole;2-tert-butyl-4-propan-2-ylpyridine;N,N-dimethyl-4-propan-2-ylpyridin-2-amine;2-ethoxy-3-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;5-ethoxy-2-propan-2-ylpyridine;N-ethyl-3-propan-2-ylpyridin-2-amine;2-methoxy-3-propan-2-ylpyridine;5-methyl-1-(4-methylphenyl)-4-propan-2-ylpyrazole;6-methyl-2-propan-2-ylimidazo[1,2-a]pyridine;2-piperidin-1-yl-4-propan-2-ylpyridine;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylquinoline;3-propan-2-ylquinoline;5-propan-2-ylquinoxaline (CID 158824018) is 1-tert-butyl-3-cyclopropyl-5-propan-2-ylpyrazole;2-tert-butyl-4-propan-2-ylpyridine;N,N-dimethyl-4-propan-2-ylpyridin-2-amine;2-ethoxy-3-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;5-ethoxy-2-propan-2-ylpyridine;N-ethyl-3-propan-2-ylpyridin-2-amine;2-methoxy-3-propan-2-ylpyridine;5-methyl-1-(4-methylphenyl)-4-propan-2-ylpyrazole;6-methyl-2-propan-2-ylimidazo[1,2-a]pyridine;2-piperidin-1-yl-4-propan-2-ylpyridine;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylquinoline;3-propan-2-ylquinoline;5-propan-2-ylquinoxaline.
What is the SMILES notation for 1-tert-butyl-3-cyclopropyl-5-propan-2-ylpyrazole;2-tert-butyl-4-propan-2-ylpyridine;N,N-dimethyl-4-propan-2-ylpyridin-2-amine;2-ethoxy-3-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;5-ethoxy-2-propan-2-ylpyridine;N-ethyl-3-propan-2-ylpyridin-2-amine;2-methoxy-3-propan-2-ylpyridine;5-methyl-1-(4-methylphenyl)-4-propan-2-ylpyrazole;6-methyl-2-propan-2-ylimidazo[1,2-a]pyridine;2-piperidin-1-yl-4-propan-2-ylpyridine;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylquinoline;3-propan-2-ylquinoline;5-propan-2-ylquinoxaline?
The canonical SMILES for 1-tert-butyl-3-cyclopropyl-5-propan-2-ylpyrazole;2-tert-butyl-4-propan-2-ylpyridine;N,N-dimethyl-4-propan-2-ylpyridin-2-amine;2-ethoxy-3-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;5-ethoxy-2-propan-2-ylpyridine;N-ethyl-3-propan-2-ylpyridin-2-amine;2-methoxy-3-propan-2-ylpyridine;5-methyl-1-(4-methylphenyl)-4-propan-2-ylpyrazole;6-methyl-2-propan-2-ylimidazo[1,2-a]pyridine;2-piperidin-1-yl-4-propan-2-ylpyridine;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylquinoline;3-propan-2-ylquinoline;5-propan-2-ylquinoxaline is CC(C)c1cc(C2CC2)nn1C(C)(C)C.CC(C)c1ccc2ccccc2n1.CC(C)c1ccc2ncsc2c1.CC(C)c1cccc2nccnc12.CC(C)c1ccnc(C(C)(C)C)c1.CC(C)c1ccnc(N(C)C)c1.CC(C)c1ccnc(N2CCCCC2)c1.CC(C)c1cnc2ccccc2c1.CCNc1ncccc1C(C)C.CCOc1ccc(C(C)C)cn1.CCOc1ccc(C(C)C)nc1.CCOc1ncccc1C(C)C.COc1ncccc1C(C)C.Cc1ccc(-n2ncc(C(C)C)c2C)cc1.Cc1ccc2nc(C(C)C)cn2c1.
What is the InChIKey of 1-tert-butyl-3-cyclopropyl-5-propan-2-ylpyrazole;2-tert-butyl-4-propan-2-ylpyridine;N,N-dimethyl-4-propan-2-ylpyridin-2-amine;2-ethoxy-3-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;5-ethoxy-2-propan-2-ylpyridine;N-ethyl-3-propan-2-ylpyridin-2-amine;2-methoxy-3-propan-2-ylpyridine;5-methyl-1-(4-methylphenyl)-4-propan-2-ylpyrazole;6-methyl-2-propan-2-ylimidazo[1,2-a]pyridine;2-piperidin-1-yl-4-propan-2-ylpyridine;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylquinoline;3-propan-2-ylquinoline;5-propan-2-ylquinoxaline?
The InChIKey is IWFOFHWMIIVJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2.C13H22N2.C13H20N2.2C12H13N.C12H19N.C11H14N2.C11H12N2.2C10H16N2.3C10H15NO.C10H11NS.C9H13NO/c1-10(2)14-9-15-16(12(14)4)13-7-5-11(3)6-8-13;1-9(2)12-8-11(10-6-7-10)14-15(12)13(3,4)5;1-11(2)12-6-7-14-13(10-12)15-8-4-3-5-9-15;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-9(2)11-8-7-10-5-3-4-6-12(10)13-11;1-9(2)10-6-7-13-11(8-10)12(3,4)5;1-8(2)10-7-13-6-9(3)4-5-11(13)12-10;1-8(2)9-4-3-5-10-11(9)13-7-6-12-10;1-8(2)9-5-6-11-10(7-9)12(3)4;1-4-11-10-9(8(2)3)6-5-7-12-10;1-4-12-9-5-6-10(8(2)3)11-7-9;1-4-12-10-6-5-9(7-11-10)8(2)3;1-4-12-10-9(8(2)3)6-5-7-11-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-5-4-6-10-9(8)11-3/h5-10H,1-4H3;8-10H,6-7H2,1-5H3;6-7,10-11H,3-5,8-9H2,1-2H3;2*3-9H,1-2H3;6-9H,1-5H3;4-8H,1-3H3;3-8H,1-2H3;5-8H,1-4H3;5-8H,4H2,1-3H3,(H,11,12);3*5-8H,4H2,1-3H3;3-7H,1-2H3;4-7H,1-3H3.
What are the key properties of 1-tert-butyl-3-cyclopropyl-5-propan-2-ylpyrazole;2-tert-butyl-4-propan-2-ylpyridine;N,N-dimethyl-4-propan-2-ylpyridin-2-amine;2-ethoxy-3-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;5-ethoxy-2-propan-2-ylpyridine;N-ethyl-3-propan-2-ylpyridin-2-amine;2-methoxy-3-propan-2-ylpyridine;5-methyl-1-(4-methylphenyl)-4-propan-2-ylpyrazole;6-methyl-2-propan-2-ylimidazo[1,2-a]pyridine;2-piperidin-1-yl-4-propan-2-ylpyridine;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylquinoline;3-propan-2-ylquinoline;5-propan-2-ylquinoxaline?
1-tert-butyl-3-cyclopropyl-5-propan-2-ylpyrazole;2-tert-butyl-4-propan-2-ylpyridine;N,N-dimethyl-4-propan-2-ylpyridin-2-amine;2-ethoxy-3-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;5-ethoxy-2-propan-2-ylpyridine;N-ethyl-3-propan-2-ylpyridin-2-amine;2-methoxy-3-propan-2-ylpyridine;5-methyl-1-(4-methylphenyl)-4-propan-2-ylpyrazole;6-methyl-2-propan-2-ylimidazo[1,2-a]pyridine;2-piperidin-1-yl-4-propan-2-ylpyridine;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylquinoline;3-propan-2-ylquinoline;5-propan-2-ylquinoxaline has a molecular weight of 2643.91 g/mol, XLogP of 44.54, 28 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-cyclopropyl-5-propan-2-ylpyrazole;2-tert-butyl-4-propan-2-ylpyridine;N,N-dimethyl-4-propan-2-ylpyridin-2-amine;2-ethoxy-3-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;5-ethoxy-2-propan-2-ylpyridine;N-ethyl-3-propan-2-ylpyridin-2-amine;2-methoxy-3-propan-2-ylpyridine;5-methyl-1-(4-methylphenyl)-4-propan-2-ylpyrazole;6-methyl-2-propan-2-ylimidazo[1,2-a]pyridine;2-piperidin-1-yl-4-propan-2-ylpyridine;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylquinoline;3-propan-2-ylquinoline;5-propan-2-ylquinoxaline is sourced from PubChem (CID 158824018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158824018 — identifiers, structure, computed properties (public domain)
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