[4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;bis([4-[(2-methoxy-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone);[4-[(2-methyl-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;tris((4-methylpyrazol-1-yl)-[4-[(4-phenyl-2-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone)
C178H191ClN28O12 — CID 157416020
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;bis([4-[(2-methoxy-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone);[4-[(2-methyl-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;tris((4-methylpyrazol-1-yl)-[4-[(4-phenyl-2-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone)
SMILESCOc1cc(-c2ccccc2)ccc1CN1CCN(C(=O)n2cc(C)cn2)CC1.COc1cc(-c2ccccc2)ccc1CN1CCN(C(=O)n2cc(C)cn2)CC1.Cc1cnn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3C)CC2)c1.Cc1cnn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3Cl)CC2)c1.Cc1cnn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3OCc3ccccc3)CC2)c1.Cc1cnn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3OCc3ccccc3)CC2)c1.Cc1cnn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3OCc3ccccc3)CC2)c1
InChIInChI=1S/3C29H30N4O2.2C23H26N4O2.C23H26N4O.C22H23ClN4O/c3*1-23-19-30-33(20-23)29(34)32-16-14-31(15-17-32)21-27-13-12-26(25-10-6-3-7-11-25)18-28(27)35-22-24-8-4-2-5-9-24;2*1-18-15-24-27(16-18)23(28)26-12-10-25(11-13-26)17-21-9-8-20(14-22(21)29-2)19-6-4-3-5-7-19;1-18-15-24-27(16-18)23(28)26-12-10-25(11-13-26)17-22-9-8-21(14-19(22)2)20-6-4-3-5-7-20;1-17-14-24-27(15-17)22(28)26-11-9-25(10-12-26)16-20-8-7-19(13-21(20)23)18-5-3-2-4-6-18/h3*2-13,18-20H,14-17,21-22H2,1H3;2*3-9,14-16H,10-13,17H2,1-2H3;3-9,14-16H,10-13,17H2,1-2H3;2-8,13-15H,9-12,16H2,1H3
InChIKeyBOVWPAKCDJLFQF-UHFFFAOYSA-N
MW2950.12 g/mol
LogP31.23
Rot. Bonds32
About [4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;bis([4-[(2-methoxy-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone);[4-[(2-methyl-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;tris((4-methylpyrazol-1-yl)-[4-[(4-phenyl-2-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone)
[4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;bis([4-[(2-methoxy-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone);[4-[(2-methyl-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;tris((4-methylpyrazol-1-yl)-[4-[(4-phenyl-2-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone) (PubChem CID 157416020) has the molecular formula C178H191ClN28O12 and a molecular weight of 2950.12 g/mol. Its IUPAC name is [4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;bis([4-[(2-methoxy-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone);[4-[(2-methyl-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;tris((4-methylpyrazol-1-yl)-[4-[(4-phenyl-2-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone).
Molecular Properties
| Compound Name | [4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;bis([4-[(2-methoxy-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone);[4-[(2-methyl-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;tris((4-methylpyrazol-1-yl)-[4-[(4-phenyl-2-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone) |
|---|---|
| PubChem CID | 157416020 |
| Molecular Formula | C178H191ClN28O12 |
| Molecular Weight | 2950.12 g/mol |
| Exact Mass | 2947.49 |
| IUPAC Name | [4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;bis([4-[(2-methoxy-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone);[4-[(2-methyl-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;tris((4-methylpyrazol-1-yl)-[4-[(4-phenyl-2-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone) |
| SMILES | COc1cc(-c2ccccc2)ccc1CN1CCN(C(=O)n2cc(C)cn2)CC1.COc1cc(-c2ccccc2)ccc1CN1CCN(C(=O)n2cc(C)cn2)CC1.Cc1cnn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3C)CC2)c1.Cc1cnn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3Cl)CC2)c1.Cc1cnn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3OCc3ccccc3)CC2)c1.Cc1cnn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3OCc3ccccc3)CC2)c1.Cc1cnn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3OCc3ccccc3)CC2)c1 |
| InChI | InChI=1S/3C29H30N4O2.2C23H26N4O2.C23H26N4O.C22H23ClN4O/c3*1-23-19-30-33(20-23)29(34)32-16-14-31(15-17-32)21-27-13-12-26(25-10-6-3-7-11-25)18-28(27)35-22-24-8-4-2-5-9-24;2*1-18-15-24-27(16-18)23(28)26-12-10-25(11-13-26)17-21-9-8-20(14-22(21)29-2)19-6-4-3-5-7-19;1-18-15-24-27(16-18)23(28)26-12-10-25(11-13-26)17-22-9-8-21(14-19(22)2)20-6-4-3-5-7-20;1-17-14-24-27(15-17)22(28)26-11-9-25(10-12-26)16-20-8-7-19(13-21(20)23)18-5-3-2-4-6-18/h3*2-13,18-20H,14-17,21-22H2,1H3;2*3-9,14-16H,10-13,17H2,1-2H3;3-9,14-16H,10-13,17H2,1-2H3;2-8,13-15H,9-12,16H2,1H3 |
| InChIKey | BOVWPAKCDJLFQF-UHFFFAOYSA-N |
| XLogP | 31.23 |
| TPSA | 335.74 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 219 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2950.12 |
| LogP ≤ 5 | 31.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 33 |
Frequently Asked Questions
What is the IUPAC name of [4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;bis([4-[(2-methoxy-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone);[4-[(2-methyl-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;tris((4-methylpyrazol-1-yl)-[4-[(4-phenyl-2-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone)?
The IUPAC name of [4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;bis([4-[(2-methoxy-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone);[4-[(2-methyl-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;tris((4-methylpyrazol-1-yl)-[4-[(4-phenyl-2-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone) (CID 157416020) is [4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;bis([4-[(2-methoxy-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone);[4-[(2-methyl-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;tris((4-methylpyrazol-1-yl)-[4-[(4-phenyl-2-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone).
What is the SMILES notation for [4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;bis([4-[(2-methoxy-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone);[4-[(2-methyl-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;tris((4-methylpyrazol-1-yl)-[4-[(4-phenyl-2-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone)?
The canonical SMILES for [4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;bis([4-[(2-methoxy-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone);[4-[(2-methyl-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;tris((4-methylpyrazol-1-yl)-[4-[(4-phenyl-2-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone) is COc1cc(-c2ccccc2)ccc1CN1CCN(C(=O)n2cc(C)cn2)CC1.COc1cc(-c2ccccc2)ccc1CN1CCN(C(=O)n2cc(C)cn2)CC1.Cc1cnn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3C)CC2)c1.Cc1cnn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3Cl)CC2)c1.Cc1cnn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3OCc3ccccc3)CC2)c1.Cc1cnn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3OCc3ccccc3)CC2)c1.Cc1cnn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3OCc3ccccc3)CC2)c1.
What is the InChIKey of [4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;bis([4-[(2-methoxy-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone);[4-[(2-methyl-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;tris((4-methylpyrazol-1-yl)-[4-[(4-phenyl-2-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone)?
The InChIKey is BOVWPAKCDJLFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C29H30N4O2.2C23H26N4O2.C23H26N4O.C22H23ClN4O/c3*1-23-19-30-33(20-23)29(34)32-16-14-31(15-17-32)21-27-13-12-26(25-10-6-3-7-11-25)18-28(27)35-22-24-8-4-2-5-9-24;2*1-18-15-24-27(16-18)23(28)26-12-10-25(11-13-26)17-21-9-8-20(14-22(21)29-2)19-6-4-3-5-7-19;1-18-15-24-27(16-18)23(28)26-12-10-25(11-13-26)17-22-9-8-21(14-19(22)2)20-6-4-3-5-7-20;1-17-14-24-27(15-17)22(28)26-11-9-25(10-12-26)16-20-8-7-19(13-21(20)23)18-5-3-2-4-6-18/h3*2-13,18-20H,14-17,21-22H2,1H3;2*3-9,14-16H,10-13,17H2,1-2H3;3-9,14-16H,10-13,17H2,1-2H3;2-8,13-15H,9-12,16H2,1H3.
What are the key properties of [4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;bis([4-[(2-methoxy-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone);[4-[(2-methyl-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;tris((4-methylpyrazol-1-yl)-[4-[(4-phenyl-2-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone)?
[4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;bis([4-[(2-methoxy-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone);[4-[(2-methyl-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;tris((4-methylpyrazol-1-yl)-[4-[(4-phenyl-2-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone) has a molecular weight of 2950.12 g/mol, XLogP of 31.23, 32 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;bis([4-[(2-methoxy-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone);[4-[(2-methyl-4-phenylphenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone;tris((4-methylpyrazol-1-yl)-[4-[(4-phenyl-2-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone) is sourced from PubChem (CID 157416020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 157416020 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.