3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;bis(3-(2,3-dichlorophenyl)-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine);3-(2,3-dichlorophenyl)-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazine;1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-ethylpiperidin-4-ol
C91H95Cl10N25O — CID 158962939
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;bis(3-(2,3-dichlorophenyl)-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine);3-(2,3-dichlorophenyl)-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazine;1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-ethylpiperidin-4-ol
SMILESCC1(C)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1.CC1[C@H]2CN(c3cnc4c(-c5cccc(Cl)c5Cl)[nH]nc4n3)C[C@@H]12.CCC1(C)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1.CCC1(O)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1
InChIInChI=1S/2C19H21Cl2N5.C18H19Cl2N5O.C18H19Cl2N5.C17H15Cl2N5/c2*1-3-19(2)7-9-26(10-8-19)14-11-22-17-16(24-25-18(17)23-14)12-5-4-6-13(20)15(12)21;1-2-18(26)6-8-25(9-7-18)13-10-21-16-15(23-24-17(16)22-13)11-4-3-5-12(19)14(11)20;1-18(2)6-8-25(9-7-18)13-10-21-16-15(23-24-17(16)22-13)11-4-3-5-12(19)14(11)20;1-8-10-6-24(7-11(8)10)13-5-20-16-15(22-23-17(16)21-13)9-3-2-4-12(18)14(9)19/h2*4-6,11H,3,7-10H2,1-2H3,(H,23,24,25);3-5,10,26H,2,6-9H2,1H3,(H,22,23,24);3-5,10H,6-9H2,1-2H3,(H,22,23,24);2-5,8,10-11H,6-7H2,1H3,(H,21,22,23)/t;;;;8?,10-,11+
InChIKeyJMVRDGIGDONNQP-LLQAQAJUSA-N
MW1909.46 g/mol
LogP23.74
Rot. Bonds13
About 3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;bis(3-(2,3-dichlorophenyl)-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine);3-(2,3-dichlorophenyl)-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazine;1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-ethylpiperidin-4-ol
3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;bis(3-(2,3-dichlorophenyl)-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine);3-(2,3-dichlorophenyl)-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazine;1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-ethylpiperidin-4-ol (PubChem CID 158962939) has the molecular formula C91H95Cl10N25O and a molecular weight of 1909.46 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;bis(3-(2,3-dichlorophenyl)-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine);3-(2,3-dichlorophenyl)-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazine;1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-ethylpiperidin-4-ol.
Molecular Properties
| Compound Name | 3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;bis(3-(2,3-dichlorophenyl)-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine);3-(2,3-dichlorophenyl)-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazine;1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-ethylpiperidin-4-ol |
|---|---|
| PubChem CID | 158962939 |
| Molecular Formula | C91H95Cl10N25O |
| Molecular Weight | 1909.46 g/mol |
| Exact Mass | 1903.50 |
| IUPAC Name | 3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;bis(3-(2,3-dichlorophenyl)-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine);3-(2,3-dichlorophenyl)-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazine;1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-ethylpiperidin-4-ol |
| SMILES | CC1(C)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1.CC1[C@H]2CN(c3cnc4c(-c5cccc(Cl)c5Cl)[nH]nc4n3)C[C@@H]12.CCC1(C)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1.CCC1(O)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1 |
| InChI | InChI=1S/2C19H21Cl2N5.C18H19Cl2N5O.C18H19Cl2N5.C17H15Cl2N5/c2*1-3-19(2)7-9-26(10-8-19)14-11-22-17-16(24-25-18(17)23-14)12-5-4-6-13(20)15(12)21;1-2-18(26)6-8-25(9-7-18)13-10-21-16-15(23-24-17(16)22-13)11-4-3-5-12(19)14(11)20;1-18(2)6-8-25(9-7-18)13-10-21-16-15(23-24-17(16)22-13)11-4-3-5-12(19)14(11)20;1-8-10-6-24(7-11(8)10)13-5-20-16-15(22-23-17(16)21-13)9-3-2-4-12(18)14(9)19/h2*4-6,11H,3,7-10H2,1-2H3,(H,23,24,25);3-5,10,26H,2,6-9H2,1H3,(H,22,23,24);3-5,10H,6-9H2,1-2H3,(H,22,23,24);2-5,8,10-11H,6-7H2,1H3,(H,21,22,23)/t;;;;8?,10-,11+ |
| InChIKey | JMVRDGIGDONNQP-LLQAQAJUSA-N |
| XLogP | 23.74 |
| TPSA | 308.73 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 127 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1909.46 |
| LogP ≤ 5 | 23.74 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 21 |
Frequently Asked Questions
What is the IUPAC name of 3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;bis(3-(2,3-dichlorophenyl)-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine);3-(2,3-dichlorophenyl)-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazine;1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-ethylpiperidin-4-ol?
The IUPAC name of 3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;bis(3-(2,3-dichlorophenyl)-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine);3-(2,3-dichlorophenyl)-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazine;1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-ethylpiperidin-4-ol (CID 158962939) is 3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;bis(3-(2,3-dichlorophenyl)-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine);3-(2,3-dichlorophenyl)-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazine;1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-ethylpiperidin-4-ol.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;bis(3-(2,3-dichlorophenyl)-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine);3-(2,3-dichlorophenyl)-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazine;1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-ethylpiperidin-4-ol?
The canonical SMILES for 3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;bis(3-(2,3-dichlorophenyl)-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine);3-(2,3-dichlorophenyl)-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazine;1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-ethylpiperidin-4-ol is CC1(C)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1.CC1[C@H]2CN(c3cnc4c(-c5cccc(Cl)c5Cl)[nH]nc4n3)C[C@@H]12.CCC1(C)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1.CCC1(O)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1.
What is the InChIKey of 3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;bis(3-(2,3-dichlorophenyl)-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine);3-(2,3-dichlorophenyl)-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazine;1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-ethylpiperidin-4-ol?
The InChIKey is JMVRDGIGDONNQP-LLQAQAJUSA-N. The full InChI is InChI=1S/2C19H21Cl2N5.C18H19Cl2N5O.C18H19Cl2N5.C17H15Cl2N5/c2*1-3-19(2)7-9-26(10-8-19)14-11-22-17-16(24-25-18(17)23-14)12-5-4-6-13(20)15(12)21;1-2-18(26)6-8-25(9-7-18)13-10-21-16-15(23-24-17(16)22-13)11-4-3-5-12(19)14(11)20;1-18(2)6-8-25(9-7-18)13-10-21-16-15(23-24-17(16)22-13)11-4-3-5-12(19)14(11)20;1-8-10-6-24(7-11(8)10)13-5-20-16-15(22-23-17(16)21-13)9-3-2-4-12(18)14(9)19/h2*4-6,11H,3,7-10H2,1-2H3,(H,23,24,25);3-5,10,26H,2,6-9H2,1H3,(H,22,23,24);3-5,10H,6-9H2,1-2H3,(H,22,23,24);2-5,8,10-11H,6-7H2,1H3,(H,21,22,23)/t;;;;8?,10-,11+.
What are the key properties of 3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;bis(3-(2,3-dichlorophenyl)-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine);3-(2,3-dichlorophenyl)-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazine;1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-ethylpiperidin-4-ol?
3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;bis(3-(2,3-dichlorophenyl)-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine);3-(2,3-dichlorophenyl)-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazine;1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-ethylpiperidin-4-ol has a molecular weight of 1909.46 g/mol, XLogP of 23.74, 13 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;bis(3-(2,3-dichlorophenyl)-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine);3-(2,3-dichlorophenyl)-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazine;1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-ethylpiperidin-4-ol is sourced from PubChem (CID 158962939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158962939 — identifiers, structure, computed properties (public domain)
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