C107H173F4N21O3 — CID 159341258
4-tert-butyl-1-cyclopropylpyrazole;4-tert-butyl-1-(4,4-difluorocyclohexyl)pyrazole;4-tert-butyl-1-(difluoromethyl)pyrazole;4-tert-butyl-1-ethylpyrazole;4-tert-butyl-1-(2-methoxyethyl)pyrazole;4-tert-butyl-1-(oxan-4-yl)pyrazole;4-(4-tert-butylpyrazol-1-yl)-1-methylpiperidine;1-(4-tert-butylpyrazol-1-yl)-2-methylpropan-2-ol;4-(4-tert-butylpyrazol-1-yl)pyridine;2-tert-butylpyridine (PubChem CID 159341258) has the molecular formula C107H173F4N21O3 and a molecular weight of 1877.70 g/mol. Its IUPAC name is 4-tert-butyl-1-cyclopropylpyrazole;4-tert-butyl-1-(4,4-difluorocyclohexyl)pyrazole;4-tert-butyl-1-(difluoromethyl)pyrazole;4-tert-butyl-1-ethylpyrazole;4-tert-butyl-1-(2-methoxyethyl)pyrazole;4-tert-butyl-1-(oxan-4-yl)pyrazole;4-(4-tert-butylpyrazol-1-yl)-1-methylpiperidine;1-(4-tert-butylpyrazol-1-yl)-2-methylpropan-2-ol;4-(4-tert-butylpyrazol-1-yl)pyridine;2-tert-butylpyridine.
| Compound Name | 4-tert-butyl-1-cyclopropylpyrazole;4-tert-butyl-1-(4,4-difluorocyclohexyl)pyrazole;4-tert-butyl-1-(difluoromethyl)pyrazole;4-tert-butyl-1-ethylpyrazole;4-tert-butyl-1-(2-methoxyethyl)pyrazole;4-tert-butyl-1-(oxan-4-yl)pyrazole;4-(4-tert-butylpyrazol-1-yl)-1-methylpiperidine;1-(4-tert-butylpyrazol-1-yl)-2-methylpropan-2-ol;4-(4-tert-butylpyrazol-1-yl)pyridine;2-tert-butylpyridine |
|---|---|
| PubChem CID | 159341258 |
| Molecular Formula | C107H173F4N21O3 |
| Molecular Weight | 1877.70 g/mol |
| Exact Mass | 1876.40 |
| IUPAC Name | 4-tert-butyl-1-cyclopropylpyrazole;4-tert-butyl-1-(4,4-difluorocyclohexyl)pyrazole;4-tert-butyl-1-(difluoromethyl)pyrazole;4-tert-butyl-1-ethylpyrazole;4-tert-butyl-1-(2-methoxyethyl)pyrazole;4-tert-butyl-1-(oxan-4-yl)pyrazole;4-(4-tert-butylpyrazol-1-yl)-1-methylpiperidine;1-(4-tert-butylpyrazol-1-yl)-2-methylpropan-2-ol;4-(4-tert-butylpyrazol-1-yl)pyridine;2-tert-butylpyridine |
| SMILES | CC(C)(C)c1ccccn1.CC(C)(C)c1cnn(-c2ccncc2)c1.CC(C)(C)c1cnn(C(F)F)c1.CC(C)(C)c1cnn(C2CC2)c1.CC(C)(C)c1cnn(C2CCC(F)(F)CC2)c1.CC(C)(C)c1cnn(C2CCOCC2)c1.CC(C)(O)Cn1cc(C(C)(C)C)cn1.CCn1cc(C(C)(C)C)cn1.CN1CCC(n2cc(C(C)(C)C)cn2)CC1.COCCn1cc(C(C)(C)C)cn1 |
| InChI | InChI=1S/C13H20F2N2.C13H23N3.C12H15N3.C12H20N2O.C11H20N2O.C10H18N2O.C10H16N2.C9H16N2.C9H13N.C8H12F2N2/c1-12(2,3)10-8-16-17(9-10)11-4-6-13(14,15)7-5-11;1-13(2,3)11-9-14-16(10-11)12-5-7-15(4)8-6-12;1-12(2,3)10-8-14-15(9-10)11-4-6-13-7-5-11;1-12(2,3)10-8-13-14(9-10)11-4-6-15-7-5-11;1-10(2,3)9-6-12-13(7-9)8-11(4,5)14;1-10(2,3)9-7-11-12(8-9)5-6-13-4;1-10(2,3)8-6-11-12(7-8)9-4-5-9;1-5-11-7-8(6-10-11)9(2,3)4;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)6-4-11-12(5-6)7(9)10/h8-9,11H,4-7H2,1-3H3;9-10,12H,5-8H2,1-4H3;4-9H,1-3H3;8-9,11H,4-7H2,1-3H3;6-7,14H,8H2,1-5H3;7-8H,5-6H2,1-4H3;6-7,9H,4-5H2,1-3H3;6-7H,5H2,1-4H3;4-7H,1-3H3;4-5,7H,1-3H3 |
| InChIKey | LGDZAYCBLJSJST-UHFFFAOYSA-N |
| XLogP | 24.92 |
| TPSA | 228.09 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 135 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1877.70 |
| LogP ≤ 5 | 24.92 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 24 |