C86H102Cl4N20O3 — CID 159754118
4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-5-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-2-ol;methane (PubChem CID 159754118) has the molecular formula C86H102Cl4N20O3 and a molecular weight of 1605.71 g/mol. Its IUPAC name is 4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-5-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-2-ol;methane.
| Compound Name | 4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-5-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-2-ol;methane |
|---|---|
| PubChem CID | 159754118 |
| Molecular Formula | C86H102Cl4N20O3 |
| Molecular Weight | 1605.71 g/mol |
| Exact Mass | 1602.72 |
| IUPAC Name | 4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-5-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-2-ol;methane |
| SMILES | C.CC(C)(O)CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.CCC(C)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.COCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.OCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1 |
| InChI | InChI=1S/C22H26ClN5O.C22H26ClN5.C21H24ClN5O.C20H22ClN5O.CH4/c1-22(2,29)13-28-11-8-16(9-12-28)21-19(18-7-10-24-14-25-18)20(26-27-21)15-3-5-17(23)6-4-15;1-3-15(2)28-12-9-17(10-13-28)22-20(19-8-11-24-14-25-19)21(26-27-22)16-4-6-18(23)7-5-16;1-28-13-12-27-10-7-16(8-11-27)21-19(18-6-9-23-14-24-18)20(25-26-21)15-2-4-17(22)5-3-15;21-16-3-1-14(2-4-16)19-18(17-5-8-22-13-23-17)20(25-24-19)15-6-9-26(10-7-15)11-12-27;/h3-7,10,14,16,29H,8-9,11-13H2,1-2H3,(H,26,27);4-8,11,14-15,17H,3,9-10,12-13H2,1-2H3,(H,26,27);2-6,9,14,16H,7-8,10-13H2,1H3,(H,25,26);1-5,8,13,15,27H,6-7,9-12H2,(H,24,25);1H4 |
| InChIKey | NEAMAYPIYLOCCV-UHFFFAOYSA-N |
| XLogP | 17.31 |
| TPSA | 280.49 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 113 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1605.71 |
| LogP ≤ 5 | 17.31 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 19 |