C223H328F5N15O10S2 — CID 159265112
3-butan-2-yloxy-1-tert-butylpyrazole;3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;N,N-dimethyl-2-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1-ethoxy-4-propan-2-ylbenzene;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylindole;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;1-propan-2-yloxyethylbenzene;3-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene (PubChem CID 159265112) has the molecular formula C223H328F5N15O10S2 and a molecular weight of 3538.30 g/mol. Its IUPAC name is 3-butan-2-yloxy-1-tert-butylpyrazole;3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;N,N-dimethyl-2-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1-ethoxy-4-propan-2-ylbenzene;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylindole;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;1-propan-2-yloxyethylbenzene;3-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene.
| Compound Name | 3-butan-2-yloxy-1-tert-butylpyrazole;3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;N,N-dimethyl-2-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1-ethoxy-4-propan-2-ylbenzene;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylindole;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;1-propan-2-yloxyethylbenzene;3-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene |
|---|---|
| PubChem CID | 159265112 |
| Molecular Formula | C223H328F5N15O10S2 |
| Molecular Weight | 3538.30 g/mol |
| Exact Mass | 3535.50 |
| IUPAC Name | 3-butan-2-yloxy-1-tert-butylpyrazole;3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;N,N-dimethyl-2-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1-ethoxy-4-propan-2-ylbenzene;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylindole;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;1-propan-2-yloxyethylbenzene;3-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene |
| SMILES | CC(C)(C)n1ccc(C2CC2)n1.CC(C)(C)n1ccc(OCC2CC2)n1.CC(C)(C)n1ccc(OCC2CCC2)n1.CC(C)OC(C)c1ccccc1.CC(C)c1ccc(C(C)F)cc1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(N(C)C)cc1.CC(C)c1cccc2c1ccn2C.CC(C)c1ccccc1N(C)C.CC(C)c1ccsc1.CC1=NC(c2ccc(C(C)C)s2)=NC1.CCC(C)Oc1ccn(C(C)(C)C)n1.CCOc1ccc(C(C)C)cc1.CC[C@H](C)Oc1ccn(C(C)(C)C)n1.COc1c(C)cccc1C(C)C.COc1c(F)cc(C)cc1C(C)C.COc1cc(C)ccc1C(C)C.COc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C |
| InChI | InChI=1S/C12H20N2O.C12H15N.C11H15FO.C11H15F.C11H18N2O.2C11H20N2O.C11H14N2S.2C11H17N.4C11H16O.C10H11F3.C10H16N2.C10H14O.3C10H14.C7H10S/c1-12(2,3)14-8-7-11(13-14)15-9-10-5-4-6-10;1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-7(2)9-5-8(3)6-10(12)11(9)13-4;1-8(2)10-4-6-11(7-5-10)9(3)12;1-11(2,3)13-7-6-10(12-13)14-8-9-4-5-9;2*1-6-9(2)14-10-7-8-13(12-10)11(3,4)5;1-7(2)9-4-5-10(14-9)11-12-6-8(3)13-11;1-9(2)10-5-7-11(8-6-10)12(3)4;1-9(2)10-7-5-6-8-11(10)12(3)4;1-8(2)10-6-5-9(3)7-11(10)12-4;1-8(2)10-7-5-6-9(3)11(10)12-4;1-9(2)12-10(3)11-7-5-4-6-8-11;1-4-12-11-7-5-10(6-8-11)9(2)3;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-10(2,3)12-7-6-9(11-12)8-4-5-8;1-8(2)9-5-4-6-10(7-9)11-3;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-6(2)7-3-4-8-5-7/h7-8,10H,4-6,9H2,1-3H3;4-9H,1-3H3;5-7H,1-4H3;4-9H,1-3H3;6-7,9H,4-5,8H2,1-3H3;2*7-9H,6H2,1-5H3;4-5,7H,6H2,1-3H3;2*5-9H,1-4H3;2*5-8H,1-4H3;4-10H,1-3H3;5-9H,4H2,1-3H3;3-7H,1-2H3;6-8H,4-5H2,1-3H3;4-8H,1-3H3;3*4-8H,1-3H3;3-6H,1-2H3/t;;;;;9-;;;;;;;;;;;;;;;/m.....0.............../s1 |
| InChIKey | KWZRDAPNJJWTHM-CMNBNEQJSA-N |
| XLogP | 64.15 |
| TPSA | 217.53 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 255 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3538.30 |
| LogP ≤ 5 | 64.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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