C133H185N27O2 — CID 157329515
tert-butyl 4-[4-(4-tert-butylpyrazol-1-yl)phenyl]piperazine-1-carboxylate;1-[4-(4-tert-butylpyrazol-1-yl)phenyl]piperazine;bis(1-[4-(4-tert-butylpyrazol-1-yl)phenyl]piperidine);bis(2-(4-tert-butylpyrazol-1-yl)-5-piperidin-1-ylpyridine);1-[6-(4-tert-butylpyrazol-1-yl)-3-pyridinyl]-4-(1-phenylethyl)piperazine (PubChem CID 157329515) has the molecular formula C133H185N27O2 and a molecular weight of 2194.13 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-tert-butylpyrazol-1-yl)phenyl]piperazine-1-carboxylate;1-[4-(4-tert-butylpyrazol-1-yl)phenyl]piperazine;bis(1-[4-(4-tert-butylpyrazol-1-yl)phenyl]piperidine);bis(2-(4-tert-butylpyrazol-1-yl)-5-piperidin-1-ylpyridine);1-[6-(4-tert-butylpyrazol-1-yl)-3-pyridinyl]-4-(1-phenylethyl)piperazine.
| Compound Name | tert-butyl 4-[4-(4-tert-butylpyrazol-1-yl)phenyl]piperazine-1-carboxylate;1-[4-(4-tert-butylpyrazol-1-yl)phenyl]piperazine;bis(1-[4-(4-tert-butylpyrazol-1-yl)phenyl]piperidine);bis(2-(4-tert-butylpyrazol-1-yl)-5-piperidin-1-ylpyridine);1-[6-(4-tert-butylpyrazol-1-yl)-3-pyridinyl]-4-(1-phenylethyl)piperazine |
|---|---|
| PubChem CID | 157329515 |
| Molecular Formula | C133H185N27O2 |
| Molecular Weight | 2194.13 g/mol |
| Exact Mass | 2192.52 |
| IUPAC Name | tert-butyl 4-[4-(4-tert-butylpyrazol-1-yl)phenyl]piperazine-1-carboxylate;1-[4-(4-tert-butylpyrazol-1-yl)phenyl]piperazine;bis(1-[4-(4-tert-butylpyrazol-1-yl)phenyl]piperidine);bis(2-(4-tert-butylpyrazol-1-yl)-5-piperidin-1-ylpyridine);1-[6-(4-tert-butylpyrazol-1-yl)-3-pyridinyl]-4-(1-phenylethyl)piperazine |
| SMILES | CC(C)(C)OC(=O)N1CCN(c2ccc(-n3cc(C(C)(C)C)cn3)cc2)CC1.CC(C)(C)c1cnn(-c2ccc(N3CCCCC3)cc2)c1.CC(C)(C)c1cnn(-c2ccc(N3CCCCC3)cc2)c1.CC(C)(C)c1cnn(-c2ccc(N3CCCCC3)cn2)c1.CC(C)(C)c1cnn(-c2ccc(N3CCCCC3)cn2)c1.CC(C)(C)c1cnn(-c2ccc(N3CCNCC3)cc2)c1.CC(c1ccccc1)N1CCN(c2ccc(-n3cc(C(C)(C)C)cn3)nc2)CC1 |
| InChI | InChI=1S/C24H31N5.C22H32N4O2.2C18H25N3.3C17H24N4/c1-19(20-8-6-5-7-9-20)27-12-14-28(15-13-27)22-10-11-23(25-17-22)29-18-21(16-26-29)24(2,3)4;1-21(2,3)17-15-23-26(16-17)19-9-7-18(8-10-19)24-11-13-25(14-12-24)20(27)28-22(4,5)6;2*1-18(2,3)15-13-19-21(14-15)17-9-7-16(8-10-17)20-11-5-4-6-12-20;1-17(2,3)14-12-19-21(13-14)16-6-4-15(5-7-16)20-10-8-18-9-11-20;2*1-17(2,3)14-11-19-21(13-14)16-8-7-15(12-18-16)20-9-5-4-6-10-20/h5-11,16-19H,12-15H2,1-4H3;7-10,15-16H,11-14H2,1-6H3;2*7-10,13-14H,4-6,11-12H2,1-3H3;4-7,12-13,18H,8-11H2,1-3H3;2*7-8,11-13H,4-6,9-10H2,1-3H3 |
| InChIKey | BFCULOMFBGYRFM-UHFFFAOYSA-N |
| XLogP | 26.68 |
| TPSA | 230.90 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 162 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2194.13 |
| LogP ≤ 5 | 26.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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