3-(3-chlorophenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;methane;1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol
C118H141ClN24O7S — CID 157499046
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-(3-chlorophenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;methane;1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol
SMILESC.Cc1cccc(-c2cnn3ccc(NC4CCC(C(C)(C)O)CC4)nc23)c1.Cc1cccc(-c2cnn3ccc(NC4CCC(C)(O)CC4)nc23)c1.Cc1cccc(-c2cnn3ccc(NC4CCC(CO)CC4)nc23)c1.Cc1cccc(-c2cnn3ccc(NC4CCC(O)CC4)nc23)c1.Cc1cccc(-c2cnn3ccc(NCC4CCS(=O)(=O)CC4)nc23)c1.Clc1cccc(-c2cnn3ccc(NC4CCOCC4)nc23)c1
InChIInChI=1S/C22H28N4O.2C20H24N4O.C19H22N4O2S.C19H22N4O.C17H17ClN4O.CH4/c1-15-5-4-6-16(13-15)19-14-23-26-12-11-20(25-21(19)26)24-18-9-7-17(8-10-18)22(2,3)27;1-14-4-3-5-15(12-14)17-13-21-24-11-8-18(23-19(17)24)22-16-6-9-20(2,25)10-7-16;1-14-3-2-4-16(11-14)18-12-21-24-10-9-19(23-20(18)24)22-17-7-5-15(13-25)6-8-17;1-14-3-2-4-16(11-14)17-13-21-23-8-5-18(22-19(17)23)20-12-15-6-9-26(24,25)10-7-15;1-13-3-2-4-14(11-13)17-12-20-23-10-9-18(22-19(17)23)21-15-5-7-16(24)8-6-15;18-13-3-1-2-12(10-13)15-11-19-22-7-4-16(21-17(15)22)20-14-5-8-23-9-6-14;/h4-6,11-14,17-18,27H,7-10H2,1-3H3,(H,24,25);3-5,8,11-13,16,25H,6-7,9-10H2,1-2H3,(H,22,23);2-4,9-12,15,17,25H,5-8,13H2,1H3,(H,22,23);2-5,8,11,13,15H,6-7,9-10,12H2,1H3,(H,20,22);2-4,9-12,15-16,24H,5-8H2,1H3,(H,21,22);1-4,7,10-11,14H,5-6,8-9H2,(H,20,21);1H4
InChIKeyBYEKYWLLXGXZOF-UHFFFAOYSA-N
MW2075.11 g/mol
LogP22.56
Rot. Bonds21
About 3-(3-chlorophenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;methane;1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol
3-(3-chlorophenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;methane;1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol (PubChem CID 157499046) has the molecular formula C118H141ClN24O7S and a molecular weight of 2075.11 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;methane;1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol.
Molecular Properties
| Compound Name | 3-(3-chlorophenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;methane;1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol |
|---|---|
| PubChem CID | 157499046 |
| Molecular Formula | C118H141ClN24O7S |
| Molecular Weight | 2075.11 g/mol |
| Exact Mass | 2073.08 |
| IUPAC Name | 3-(3-chlorophenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;methane;1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol |
| SMILES | C.Cc1cccc(-c2cnn3ccc(NC4CCC(C(C)(C)O)CC4)nc23)c1.Cc1cccc(-c2cnn3ccc(NC4CCC(C)(O)CC4)nc23)c1.Cc1cccc(-c2cnn3ccc(NC4CCC(CO)CC4)nc23)c1.Cc1cccc(-c2cnn3ccc(NC4CCC(O)CC4)nc23)c1.Cc1cccc(-c2cnn3ccc(NCC4CCS(=O)(=O)CC4)nc23)c1.Clc1cccc(-c2cnn3ccc(NC4CCOCC4)nc23)c1 |
| InChI | InChI=1S/C22H28N4O.2C20H24N4O.C19H22N4O2S.C19H22N4O.C17H17ClN4O.CH4/c1-15-5-4-6-16(13-15)19-14-23-26-12-11-20(25-21(19)26)24-18-9-7-17(8-10-18)22(2,3)27;1-14-4-3-5-15(12-14)17-13-21-24-11-8-18(23-19(17)24)22-16-6-9-20(2,25)10-7-16;1-14-3-2-4-16(11-14)18-12-21-24-10-9-19(23-20(18)24)22-17-7-5-15(13-25)6-8-17;1-14-3-2-4-16(11-14)17-13-21-23-8-5-18(22-19(17)23)20-12-15-6-9-26(24,25)10-7-15;1-13-3-2-4-14(11-13)17-12-20-23-10-9-18(22-19(17)23)21-15-5-7-16(24)8-6-15;18-13-3-1-2-12(10-13)15-11-19-22-7-4-16(21-17(15)22)20-14-5-8-23-9-6-14;/h4-6,11-14,17-18,27H,7-10H2,1-3H3,(H,24,25);3-5,8,11-13,16,25H,6-7,9-10H2,1-2H3,(H,22,23);2-4,9-12,15,17,25H,5-8,13H2,1H3,(H,22,23);2-5,8,11,13,15H,6-7,9-10,12H2,1H3,(H,20,22);2-4,9-12,15-16,24H,5-8H2,1H3,(H,21,22);1-4,7,10-11,14H,5-6,8-9H2,(H,20,21);1H4 |
| InChIKey | BYEKYWLLXGXZOF-UHFFFAOYSA-N |
| XLogP | 22.56 |
| TPSA | 377.61 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 151 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2075.11 |
| LogP ≤ 5 | 22.56 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 31 |
Frequently Asked Questions
What is the IUPAC name of 3-(3-chlorophenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;methane;1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol?
The IUPAC name of 3-(3-chlorophenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;methane;1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol (CID 157499046) is 3-(3-chlorophenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;methane;1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol.
What is the SMILES notation for 3-(3-chlorophenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;methane;1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol?
The canonical SMILES for 3-(3-chlorophenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;methane;1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol is C.Cc1cccc(-c2cnn3ccc(NC4CCC(C(C)(C)O)CC4)nc23)c1.Cc1cccc(-c2cnn3ccc(NC4CCC(C)(O)CC4)nc23)c1.Cc1cccc(-c2cnn3ccc(NC4CCC(CO)CC4)nc23)c1.Cc1cccc(-c2cnn3ccc(NC4CCC(O)CC4)nc23)c1.Cc1cccc(-c2cnn3ccc(NCC4CCS(=O)(=O)CC4)nc23)c1.Clc1cccc(-c2cnn3ccc(NC4CCOCC4)nc23)c1.
What is the InChIKey of 3-(3-chlorophenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;methane;1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol?
The InChIKey is BYEKYWLLXGXZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O.2C20H24N4O.C19H22N4O2S.C19H22N4O.C17H17ClN4O.CH4/c1-15-5-4-6-16(13-15)19-14-23-26-12-11-20(25-21(19)26)24-18-9-7-17(8-10-18)22(2,3)27;1-14-4-3-5-15(12-14)17-13-21-24-11-8-18(23-19(17)24)22-16-6-9-20(2,25)10-7-16;1-14-3-2-4-16(11-14)18-12-21-24-10-9-19(23-20(18)24)22-17-7-5-15(13-25)6-8-17;1-14-3-2-4-16(11-14)17-13-21-23-8-5-18(22-19(17)23)20-12-15-6-9-26(24,25)10-7-15;1-13-3-2-4-14(11-13)17-12-20-23-10-9-18(22-19(17)23)21-15-5-7-16(24)8-6-15;18-13-3-1-2-12(10-13)15-11-19-22-7-4-16(21-17(15)22)20-14-5-8-23-9-6-14;/h4-6,11-14,17-18,27H,7-10H2,1-3H3,(H,24,25);3-5,8,11-13,16,25H,6-7,9-10H2,1-2H3,(H,22,23);2-4,9-12,15,17,25H,5-8,13H2,1H3,(H,22,23);2-5,8,11,13,15H,6-7,9-10,12H2,1H3,(H,20,22);2-4,9-12,15-16,24H,5-8H2,1H3,(H,21,22);1-4,7,10-11,14H,5-6,8-9H2,(H,20,21);1H4.
What are the key properties of 3-(3-chlorophenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;methane;1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol?
3-(3-chlorophenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;methane;1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol has a molecular weight of 2075.11 g/mol, XLogP of 22.56, 21 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;methane;1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol is sourced from PubChem (CID 157499046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157499046 — identifiers, structure, computed properties (public domain)
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