8-benzyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-cyclohexyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;cyclopentyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate;propan-2-yl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
C65H66Cl4N16O8 — CID 158868834
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC8-benzyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-cyclohexyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;cyclopentyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate;propan-2-yl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCc1nn2c(C)c(C(=O)O)nnc2c1C1CCCCC1.Cc1nn2c(C)c(C(=O)O)nnc2c1Cc1ccccc1.Cc1nn2c(C)c(C(=O)OC(C)C)nnc2c1-c1ccc(Cl)c(Cl)c1.Cc1nn2c(C)c(C(=O)OC3CCCC3)nnc2c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl2N4O2.C17H16Cl2N4O2.C15H14N4O2.C14H18N4O2/c1-10-16(12-7-8-14(20)15(21)9-12)18-23-22-17(11(2)25(18)24-10)19(26)27-13-5-3-4-6-13;1-8(2)25-17(24)15-10(4)23-16(21-20-15)14(9(3)22-23)11-5-6-12(18)13(19)7-11;1-9-12(8-11-6-4-3-5-7-11)14-17-16-13(15(20)21)10(2)19(14)18-9;1-8-11(10-6-4-3-5-7-10)13-16-15-12(14(19)20)9(2)18(13)17-8/h7-9,13H,3-6H2,1-2H3;5-8H,1-4H3;3-7H,8H2,1-2H3,(H,20,21);10H,3-7H2,1-2H3,(H,19,20)
InChIKeyJBOWISBAVGKCMP-UHFFFAOYSA-N
MW1341.16 g/mol
LogP13.61
Rot. Bonds11
About 8-benzyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-cyclohexyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;cyclopentyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate;propan-2-yl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
8-benzyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-cyclohexyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;cyclopentyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate;propan-2-yl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (PubChem CID 158868834) has the molecular formula C65H66Cl4N16O8 and a molecular weight of 1341.16 g/mol. Its IUPAC name is 8-benzyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-cyclohexyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;cyclopentyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate;propan-2-yl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.
Molecular Properties
| Compound Name | 8-benzyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-cyclohexyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;cyclopentyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate;propan-2-yl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate |
|---|---|
| PubChem CID | 158868834 |
| Molecular Formula | C65H66Cl4N16O8 |
| Molecular Weight | 1341.16 g/mol |
| Exact Mass | 1338.40 |
| IUPAC Name | 8-benzyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-cyclohexyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;cyclopentyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate;propan-2-yl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate |
| SMILES | Cc1nn2c(C)c(C(=O)O)nnc2c1C1CCCCC1.Cc1nn2c(C)c(C(=O)O)nnc2c1Cc1ccccc1.Cc1nn2c(C)c(C(=O)OC(C)C)nnc2c1-c1ccc(Cl)c(Cl)c1.Cc1nn2c(C)c(C(=O)OC3CCCC3)nnc2c1-c1ccc(Cl)c(Cl)c1 |
| InChI | InChI=1S/C19H18Cl2N4O2.C17H16Cl2N4O2.C15H14N4O2.C14H18N4O2/c1-10-16(12-7-8-14(20)15(21)9-12)18-23-22-17(11(2)25(18)24-10)19(26)27-13-5-3-4-6-13;1-8(2)25-17(24)15-10(4)23-16(21-20-15)14(9(3)22-23)11-5-6-12(18)13(19)7-11;1-9-12(8-11-6-4-3-5-7-11)14-17-16-13(15(20)21)10(2)19(14)18-9;1-8-11(10-6-4-3-5-7-10)13-16-15-12(14(19)20)9(2)18(13)17-8/h7-9,13H,3-6H2,1-2H3;5-8H,1-4H3;3-7H,8H2,1-2H3,(H,20,21);10H,3-7H2,1-2H3,(H,19,20) |
| InChIKey | JBOWISBAVGKCMP-UHFFFAOYSA-N |
| XLogP | 13.61 |
| TPSA | 299.52 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 93 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1341.16 |
| LogP ≤ 5 | 13.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 22 |
Frequently Asked Questions
What is the IUPAC name of 8-benzyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-cyclohexyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;cyclopentyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate;propan-2-yl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of 8-benzyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-cyclohexyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;cyclopentyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate;propan-2-yl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (CID 158868834) is 8-benzyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-cyclohexyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;cyclopentyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate;propan-2-yl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.
What is the SMILES notation for 8-benzyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-cyclohexyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;cyclopentyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate;propan-2-yl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for 8-benzyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-cyclohexyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;cyclopentyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate;propan-2-yl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is Cc1nn2c(C)c(C(=O)O)nnc2c1C1CCCCC1.Cc1nn2c(C)c(C(=O)O)nnc2c1Cc1ccccc1.Cc1nn2c(C)c(C(=O)OC(C)C)nnc2c1-c1ccc(Cl)c(Cl)c1.Cc1nn2c(C)c(C(=O)OC3CCCC3)nnc2c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 8-benzyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-cyclohexyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;cyclopentyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate;propan-2-yl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The InChIKey is JBOWISBAVGKCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2.C17H16Cl2N4O2.C15H14N4O2.C14H18N4O2/c1-10-16(12-7-8-14(20)15(21)9-12)18-23-22-17(11(2)25(18)24-10)19(26)27-13-5-3-4-6-13;1-8(2)25-17(24)15-10(4)23-16(21-20-15)14(9(3)22-23)11-5-6-12(18)13(19)7-11;1-9-12(8-11-6-4-3-5-7-11)14-17-16-13(15(20)21)10(2)19(14)18-9;1-8-11(10-6-4-3-5-7-10)13-16-15-12(14(19)20)9(2)18(13)17-8/h7-9,13H,3-6H2,1-2H3;5-8H,1-4H3;3-7H,8H2,1-2H3,(H,20,21);10H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 8-benzyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-cyclohexyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;cyclopentyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate;propan-2-yl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
8-benzyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-cyclohexyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;cyclopentyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate;propan-2-yl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate has a molecular weight of 1341.16 g/mol, XLogP of 13.61, 11 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-cyclohexyl-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;cyclopentyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate;propan-2-yl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 158868834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158868834 — identifiers, structure, computed properties (public domain)
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