1-[4-amino-8-(3,4-dichlorophenyl)-7-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-cyclopentyloxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(3,5-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[4,7-dimethyl-8-(4-propan-2-yloxyphenyl)pyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;methane
C85H86Cl5N21O8 — CID 158888646
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[4-amino-8-(3,4-dichlorophenyl)-7-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-cyclopentyloxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(3,5-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[4,7-dimethyl-8-(4-propan-2-yloxyphenyl)pyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;methane
SMILESC.C=C(O)c1nnc2c(-c3cc(Cl)cc(Cl)c3)c(C)nn2c1C.C=C(O)c1nnc2c(-c3ccc(Cl)c(Cl)c3)c(C)nn2c1N.C=C(O)c1nnc2c(-c3ccc(Cl)c(OCC)c3)c(C)nn2c1C.C=C(O)c1nnc2c(-c3ccc(OC(C)C)cc3)c(C)nn2c1C.C=C(O)c1nnc2c(-c3ccc(OC4CCCC4)cc3)c(C)nn2c1C
InChIInChI=1S/C20H22N4O2.C18H20N4O2.C17H17ClN4O2.C15H12Cl2N4O.C14H11Cl2N5O.CH4/c1-12-18(20-22-21-19(14(3)25)13(2)24(20)23-12)15-8-10-17(11-9-15)26-16-6-4-5-7-16;1-10(2)24-15-8-6-14(7-9-15)16-11(3)21-22-12(4)17(13(5)23)19-20-18(16)22;1-5-24-14-8-12(6-7-13(14)18)15-9(2)21-22-10(3)16(11(4)23)19-20-17(15)22;1-7-13(10-4-11(16)6-12(17)5-10)15-19-18-14(9(3)22)8(2)21(15)20-7;1-6-11(8-3-4-9(15)10(16)5-8)14-19-18-12(7(2)22)13(17)21(14)20-6;/h8-11,16,25H,3-7H2,1-2H3;6-10,23H,5H2,1-4H3;6-8,23H,4-5H2,1-3H3;4-6,22H,3H2,1-2H3;3-5,22H,2,17H2,1H3;1H4
InChIKeyJDYDAAYDMVOPQR-UHFFFAOYSA-N
MW1707.03 g/mol
LogP20.37
Rot. Bonds16
About 1-[4-amino-8-(3,4-dichlorophenyl)-7-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-cyclopentyloxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(3,5-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[4,7-dimethyl-8-(4-propan-2-yloxyphenyl)pyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;methane
1-[4-amino-8-(3,4-dichlorophenyl)-7-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-cyclopentyloxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(3,5-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[4,7-dimethyl-8-(4-propan-2-yloxyphenyl)pyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;methane (PubChem CID 158888646) has the molecular formula C85H86Cl5N21O8 and a molecular weight of 1707.03 g/mol. Its IUPAC name is 1-[4-amino-8-(3,4-dichlorophenyl)-7-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-cyclopentyloxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(3,5-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[4,7-dimethyl-8-(4-propan-2-yloxyphenyl)pyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;methane.
Molecular Properties
| Compound Name | 1-[4-amino-8-(3,4-dichlorophenyl)-7-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-cyclopentyloxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(3,5-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[4,7-dimethyl-8-(4-propan-2-yloxyphenyl)pyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;methane |
|---|---|
| PubChem CID | 158888646 |
| Molecular Formula | C85H86Cl5N21O8 |
| Molecular Weight | 1707.03 g/mol |
| Exact Mass | 1703.54 |
| IUPAC Name | 1-[4-amino-8-(3,4-dichlorophenyl)-7-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-cyclopentyloxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(3,5-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[4,7-dimethyl-8-(4-propan-2-yloxyphenyl)pyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;methane |
| SMILES | C.C=C(O)c1nnc2c(-c3cc(Cl)cc(Cl)c3)c(C)nn2c1C.C=C(O)c1nnc2c(-c3ccc(Cl)c(Cl)c3)c(C)nn2c1N.C=C(O)c1nnc2c(-c3ccc(Cl)c(OCC)c3)c(C)nn2c1C.C=C(O)c1nnc2c(-c3ccc(OC(C)C)cc3)c(C)nn2c1C.C=C(O)c1nnc2c(-c3ccc(OC4CCCC4)cc3)c(C)nn2c1C |
| InChI | InChI=1S/C20H22N4O2.C18H20N4O2.C17H17ClN4O2.C15H12Cl2N4O.C14H11Cl2N5O.CH4/c1-12-18(20-22-21-19(14(3)25)13(2)24(20)23-12)15-8-10-17(11-9-15)26-16-6-4-5-7-16;1-10(2)24-15-8-6-14(7-9-15)16-11(3)21-22-12(4)17(13(5)23)19-20-18(16)22;1-5-24-14-8-12(6-7-13(14)18)15-9(2)21-22-10(3)16(11(4)23)19-20-17(15)22;1-7-13(10-4-11(16)6-12(17)5-10)15-19-18-14(9(3)22)8(2)21(15)20-7;1-6-11(8-3-4-9(15)10(16)5-8)14-19-18-12(7(2)22)13(17)21(14)20-6;/h8-11,16,25H,3-7H2,1-2H3;6-10,23H,5H2,1-4H3;6-8,23H,4-5H2,1-3H3;4-6,22H,3H2,1-2H3;3-5,22H,2,17H2,1H3;1H4 |
| InChIKey | JDYDAAYDMVOPQR-UHFFFAOYSA-N |
| XLogP | 20.37 |
| TPSA | 370.26 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 119 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1707.03 |
| LogP ≤ 5 | 20.37 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 29 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-[4-amino-8-(3,4-dichlorophenyl)-7-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-cyclopentyloxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(3,5-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[4,7-dimethyl-8-(4-propan-2-yloxyphenyl)pyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;methane?
The IUPAC name of 1-[4-amino-8-(3,4-dichlorophenyl)-7-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-cyclopentyloxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(3,5-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[4,7-dimethyl-8-(4-propan-2-yloxyphenyl)pyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;methane (CID 158888646) is 1-[4-amino-8-(3,4-dichlorophenyl)-7-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-cyclopentyloxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(3,5-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[4,7-dimethyl-8-(4-propan-2-yloxyphenyl)pyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;methane.
What is the SMILES notation for 1-[4-amino-8-(3,4-dichlorophenyl)-7-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-cyclopentyloxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(3,5-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[4,7-dimethyl-8-(4-propan-2-yloxyphenyl)pyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;methane?
The canonical SMILES for 1-[4-amino-8-(3,4-dichlorophenyl)-7-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-cyclopentyloxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(3,5-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[4,7-dimethyl-8-(4-propan-2-yloxyphenyl)pyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;methane is C.C=C(O)c1nnc2c(-c3cc(Cl)cc(Cl)c3)c(C)nn2c1C.C=C(O)c1nnc2c(-c3ccc(Cl)c(Cl)c3)c(C)nn2c1N.C=C(O)c1nnc2c(-c3ccc(Cl)c(OCC)c3)c(C)nn2c1C.C=C(O)c1nnc2c(-c3ccc(OC(C)C)cc3)c(C)nn2c1C.C=C(O)c1nnc2c(-c3ccc(OC4CCCC4)cc3)c(C)nn2c1C.
What is the InChIKey of 1-[4-amino-8-(3,4-dichlorophenyl)-7-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-cyclopentyloxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(3,5-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[4,7-dimethyl-8-(4-propan-2-yloxyphenyl)pyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;methane?
The InChIKey is JDYDAAYDMVOPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2.C18H20N4O2.C17H17ClN4O2.C15H12Cl2N4O.C14H11Cl2N5O.CH4/c1-12-18(20-22-21-19(14(3)25)13(2)24(20)23-12)15-8-10-17(11-9-15)26-16-6-4-5-7-16;1-10(2)24-15-8-6-14(7-9-15)16-11(3)21-22-12(4)17(13(5)23)19-20-18(16)22;1-5-24-14-8-12(6-7-13(14)18)15-9(2)21-22-10(3)16(11(4)23)19-20-17(15)22;1-7-13(10-4-11(16)6-12(17)5-10)15-19-18-14(9(3)22)8(2)21(15)20-7;1-6-11(8-3-4-9(15)10(16)5-8)14-19-18-12(7(2)22)13(17)21(14)20-6;/h8-11,16,25H,3-7H2,1-2H3;6-10,23H,5H2,1-4H3;6-8,23H,4-5H2,1-3H3;4-6,22H,3H2,1-2H3;3-5,22H,2,17H2,1H3;1H4.
What are the key properties of 1-[4-amino-8-(3,4-dichlorophenyl)-7-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-cyclopentyloxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(3,5-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[4,7-dimethyl-8-(4-propan-2-yloxyphenyl)pyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;methane?
1-[4-amino-8-(3,4-dichlorophenyl)-7-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-cyclopentyloxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(3,5-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[4,7-dimethyl-8-(4-propan-2-yloxyphenyl)pyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;methane has a molecular weight of 1707.03 g/mol, XLogP of 20.37, 16 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-8-(3,4-dichlorophenyl)-7-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(4-cyclopentyloxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[8-(3,5-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;1-[4,7-dimethyl-8-(4-propan-2-yloxyphenyl)pyrazolo[5,1-c][1,2,4]triazin-3-yl]ethenol;methane is sourced from PubChem (CID 158888646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158888646 — identifiers, structure, computed properties (public domain)
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