4-(2,4-dichlorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;4-[4-(hydroxymethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;bis(4-(4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one)
C99H100Cl2N16O5 — CID 158850104
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-(2,4-dichlorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;4-[4-(hydroxymethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;bis(4-(4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one)
SMILESCc1ccc(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)cc1.Cc1ccc(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)cc1.O=c1cc(-c2ccc(CO)cc2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1.O=c1cc(-c2ccc(Cl)cc2Cl)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIInChI=1S/C25H26N4O2.2C25H26N4O.C24H22Cl2N4O/c30-18-19-3-5-20(6-4-19)21-9-12-28(25(31)16-21)23-7-8-24-22(15-23)17-26-29(24)14-13-27-10-1-2-11-27;2*1-19-4-6-20(7-5-19)21-10-13-28(25(30)17-21)23-8-9-24-22(16-23)18-26-29(24)15-14-27-11-2-3-12-27;25-19-3-5-21(22(26)15-19)17-7-10-29(24(31)14-17)20-4-6-23-18(13-20)16-27-30(23)12-11-28-8-1-2-9-28/h3-9,12,15-17,30H,1-2,10-11,13-14,18H2;2*4-10,13,16-18H,2-3,11-12,14-15H2,1H3;3-7,10,13-16H,1-2,8-9,11-12H2
InChIKeyIZILGWGCBNAGIM-UHFFFAOYSA-N
MW1664.90 g/mol
LogP17.22
Rot. Bonds21
About 4-(2,4-dichlorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;4-[4-(hydroxymethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;bis(4-(4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one)
4-(2,4-dichlorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;4-[4-(hydroxymethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;bis(4-(4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one) (PubChem CID 158850104) has the molecular formula C99H100Cl2N16O5 and a molecular weight of 1664.90 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;4-[4-(hydroxymethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;bis(4-(4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one).
Molecular Properties
| Compound Name | 4-(2,4-dichlorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;4-[4-(hydroxymethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;bis(4-(4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one) |
|---|---|
| PubChem CID | 158850104 |
| Molecular Formula | C99H100Cl2N16O5 |
| Molecular Weight | 1664.90 g/mol |
| Exact Mass | 1662.74 |
| IUPAC Name | 4-(2,4-dichlorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;4-[4-(hydroxymethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;bis(4-(4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one) |
| SMILES | Cc1ccc(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)cc1.Cc1ccc(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)cc1.O=c1cc(-c2ccc(CO)cc2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1.O=c1cc(-c2ccc(Cl)cc2Cl)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1 |
| InChI | InChI=1S/C25H26N4O2.2C25H26N4O.C24H22Cl2N4O/c30-18-19-3-5-20(6-4-19)21-9-12-28(25(31)16-21)23-7-8-24-22(15-23)17-26-29(24)14-13-27-10-1-2-11-27;2*1-19-4-6-20(7-5-19)21-10-13-28(25(30)17-21)23-8-9-24-22(16-23)18-26-29(24)15-14-27-11-2-3-12-27;25-19-3-5-21(22(26)15-19)17-7-10-29(24(31)14-17)20-4-6-23-18(13-20)16-27-30(23)12-11-28-8-1-2-9-28/h3-9,12,15-17,30H,1-2,10-11,13-14,18H2;2*4-10,13,16-18H,2-3,11-12,14-15H2,1H3;3-7,10,13-16H,1-2,8-9,11-12H2 |
| InChIKey | IZILGWGCBNAGIM-UHFFFAOYSA-N |
| XLogP | 17.22 |
| TPSA | 192.47 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 122 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1664.90 |
| LogP ≤ 5 | 17.22 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 21 |
Frequently Asked Questions
What is the IUPAC name of 4-(2,4-dichlorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;4-[4-(hydroxymethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;bis(4-(4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one)?
The IUPAC name of 4-(2,4-dichlorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;4-[4-(hydroxymethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;bis(4-(4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one) (CID 158850104) is 4-(2,4-dichlorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;4-[4-(hydroxymethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;bis(4-(4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one).
What is the SMILES notation for 4-(2,4-dichlorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;4-[4-(hydroxymethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;bis(4-(4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one)?
The canonical SMILES for 4-(2,4-dichlorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;4-[4-(hydroxymethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;bis(4-(4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one) is Cc1ccc(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)cc1.Cc1ccc(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)cc1.O=c1cc(-c2ccc(CO)cc2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1.O=c1cc(-c2ccc(Cl)cc2Cl)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;4-[4-(hydroxymethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;bis(4-(4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one)?
The InChIKey is IZILGWGCBNAGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2.2C25H26N4O.C24H22Cl2N4O/c30-18-19-3-5-20(6-4-19)21-9-12-28(25(31)16-21)23-7-8-24-22(15-23)17-26-29(24)14-13-27-10-1-2-11-27;2*1-19-4-6-20(7-5-19)21-10-13-28(25(30)17-21)23-8-9-24-22(16-23)18-26-29(24)15-14-27-11-2-3-12-27;25-19-3-5-21(22(26)15-19)17-7-10-29(24(31)14-17)20-4-6-23-18(13-20)16-27-30(23)12-11-28-8-1-2-9-28/h3-9,12,15-17,30H,1-2,10-11,13-14,18H2;2*4-10,13,16-18H,2-3,11-12,14-15H2,1H3;3-7,10,13-16H,1-2,8-9,11-12H2.
What are the key properties of 4-(2,4-dichlorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;4-[4-(hydroxymethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;bis(4-(4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one)?
4-(2,4-dichlorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;4-[4-(hydroxymethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;bis(4-(4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one) has a molecular weight of 1664.90 g/mol, XLogP of 17.22, 21 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;4-[4-(hydroxymethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;bis(4-(4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one) is sourced from PubChem (CID 158850104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158850104 — identifiers, structure, computed properties (public domain)
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