5-[1-(2-chlorophenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-hexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
C113H135ClN24O8S4 — CID 158110478
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[1-(2-chlorophenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-hexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCCCCCCS(=O)(=O)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1.CCCS(=O)(=O)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1.O=S(=O)(C1CCCCC1)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1.O=S(=O)(c1ccccc1Cl)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1
InChIInChI=1S/C29H29ClN6O2S.C29H36N6O2S.C29H38N6O2S.C26H32N6O2S/c30-25-8-1-2-10-27(25)39(37,38)35-21-24(20-31-35)26-9-5-11-29-32-28(33-36(26)29)19-23-14-12-22(13-15-23)7-6-18-34-16-3-4-17-34;36-38(37,26-9-2-1-3-10-26)34-22-25(21-30-34)27-11-6-12-29-31-28(32-35(27)29)20-24-15-13-23(14-16-24)8-7-19-33-17-4-5-18-33;1-2-3-4-7-20-38(36,37)34-23-26(22-30-34)27-11-8-12-29-31-28(32-35(27)29)21-25-15-13-24(14-16-25)10-9-19-33-17-5-6-18-33;1-2-17-35(33,34)31-20-23(19-27-31)24-8-5-9-26-28-25(29-32(24)26)18-22-12-10-21(11-13-22)7-6-16-30-14-3-4-15-30/h1-2,5,8-15,20-21H,3-4,6-7,16-19H2;6,11-16,21-22,26H,1-5,7-10,17-20H2;8,11-16,22-23H,2-7,9-10,17-21H2,1H3;5,8-13,19-20H,2-4,6-7,14-18H2,1H3
InChIKeyFQJFTEKWXGQQCH-UHFFFAOYSA-N
MW2121.20 g/mol
LogP18.60
Rot. Bonds41
About 5-[1-(2-chlorophenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-hexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
5-[1-(2-chlorophenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-hexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 158110478) has the molecular formula C113H135ClN24O8S4 and a molecular weight of 2121.20 g/mol. Its IUPAC name is 5-[1-(2-chlorophenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-hexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.
Molecular Properties
| Compound Name | 5-[1-(2-chlorophenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-hexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine |
|---|---|
| PubChem CID | 158110478 |
| Molecular Formula | C113H135ClN24O8S4 |
| Molecular Weight | 2121.20 g/mol |
| Exact Mass | 2118.95 |
| IUPAC Name | 5-[1-(2-chlorophenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-hexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine |
| SMILES | CCCCCCS(=O)(=O)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1.CCCS(=O)(=O)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1.O=S(=O)(C1CCCCC1)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1.O=S(=O)(c1ccccc1Cl)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1 |
| InChI | InChI=1S/C29H29ClN6O2S.C29H36N6O2S.C29H38N6O2S.C26H32N6O2S/c30-25-8-1-2-10-27(25)39(37,38)35-21-24(20-31-35)26-9-5-11-29-32-28(33-36(26)29)19-23-14-12-22(13-15-23)7-6-18-34-16-3-4-17-34;36-38(37,26-9-2-1-3-10-26)34-22-25(21-30-34)27-11-6-12-29-31-28(32-35(27)29)20-24-15-13-23(14-16-24)8-7-19-33-17-4-5-18-33;1-2-3-4-7-20-38(36,37)34-23-26(22-30-34)27-11-8-12-29-31-28(32-35(27)29)21-25-15-13-24(14-16-25)10-9-19-33-17-5-6-18-33;1-2-17-35(33,34)31-20-23(19-27-31)24-8-5-9-26-28-25(29-32(24)26)18-22-12-10-21(11-13-22)7-6-16-30-14-3-4-15-30/h1-2,5,8-15,20-21H,3-4,6-7,16-19H2;6,11-16,21-22,26H,1-5,7-10,17-20H2;8,11-16,22-23H,2-7,9-10,17-21H2,1H3;5,8-13,19-20H,2-4,6-7,14-18H2,1H3 |
| InChIKey | FQJFTEKWXGQQCH-UHFFFAOYSA-N |
| XLogP | 18.60 |
| TPSA | 341.56 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 150 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2121.20 |
| LogP ≤ 5 | 18.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 32 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 5-[1-(2-chlorophenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-hexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 5-[1-(2-chlorophenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-hexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (CID 158110478) is 5-[1-(2-chlorophenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-hexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 5-[1-(2-chlorophenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-hexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 5-[1-(2-chlorophenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-hexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is CCCCCCS(=O)(=O)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1.CCCS(=O)(=O)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1.O=S(=O)(C1CCCCC1)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1.O=S(=O)(c1ccccc1Cl)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1.
What is the InChIKey of 5-[1-(2-chlorophenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-hexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is FQJFTEKWXGQQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O2S.C29H36N6O2S.C29H38N6O2S.C26H32N6O2S/c30-25-8-1-2-10-27(25)39(37,38)35-21-24(20-31-35)26-9-5-11-29-32-28(33-36(26)29)19-23-14-12-22(13-15-23)7-6-18-34-16-3-4-17-34;36-38(37,26-9-2-1-3-10-26)34-22-25(21-30-34)27-11-6-12-29-31-28(32-35(27)29)20-24-15-13-23(14-16-24)8-7-19-33-17-4-5-18-33;1-2-3-4-7-20-38(36,37)34-23-26(22-30-34)27-11-8-12-29-31-28(32-35(27)29)21-25-15-13-24(14-16-25)10-9-19-33-17-5-6-18-33;1-2-17-35(33,34)31-20-23(19-27-31)24-8-5-9-26-28-25(29-32(24)26)18-22-12-10-21(11-13-22)7-6-16-30-14-3-4-15-30/h1-2,5,8-15,20-21H,3-4,6-7,16-19H2;6,11-16,21-22,26H,1-5,7-10,17-20H2;8,11-16,22-23H,2-7,9-10,17-21H2,1H3;5,8-13,19-20H,2-4,6-7,14-18H2,1H3.
What are the key properties of 5-[1-(2-chlorophenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-hexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
5-[1-(2-chlorophenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-hexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 2121.20 g/mol, XLogP of 18.60, 41 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chlorophenyl)sulfonylpyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-hexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 158110478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158110478 — identifiers, structure, computed properties (public domain)
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