4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-(7-indazol-1-yl-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(propylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol
C75H71BrN22O3 — CID 164960521
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-(7-indazol-1-yl-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(propylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol
SMILESCCCNc1cc(N2CCN(c3ccc(O)cc3)CC2)nc2c(-c3cccnc3)cnn12.Oc1ccc(N2CCN(c3cc(-n4ncc5ccccc54)n4ncc(-c5cccnc5)c4n3)CC2)cc1.Oc1ccc(N2CCN(c3cc(-n4ncc5ccccc54)n4ncc(Br)c4n3)CC2)cc1
InChIInChI=1S/C28H24N8O.C24H27N7O.C23H20BrN7O/c37-23-9-7-22(8-10-23)33-12-14-34(15-13-33)26-16-27(35-25-6-2-1-4-21(25)18-30-35)36-28(32-26)24(19-31-36)20-5-3-11-29-17-20;1-2-9-26-22-15-23(28-24-21(17-27-31(22)24)18-4-3-10-25-16-18)30-13-11-29(12-14-30)19-5-7-20(32)8-6-19;24-19-15-26-31-22(30-20-4-2-1-3-16(20)14-25-30)13-21(27-23(19)31)29-11-9-28(10-12-29)17-5-7-18(32)8-6-17/h1-11,16-19,37H,12-15H2;3-8,10,15-17,26,32H,2,9,11-14H2,1H3;1-8,13-15,32H,9-12H2
InChIKeyBTUXRBSZRQVAAD-UHFFFAOYSA-N
MW1408.45 g/mol
LogP11.67
Rot. Bonds13
About 4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-(7-indazol-1-yl-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(propylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol
4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-(7-indazol-1-yl-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(propylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol (PubChem CID 164960521) has the molecular formula C75H71BrN22O3 and a molecular weight of 1408.45 g/mol. Its IUPAC name is 4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-(7-indazol-1-yl-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(propylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol.
Molecular Properties
| Compound Name | 4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-(7-indazol-1-yl-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(propylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol |
|---|---|
| PubChem CID | 164960521 |
| Molecular Formula | C75H71BrN22O3 |
| Molecular Weight | 1408.45 g/mol |
| Exact Mass | 1406.53 |
| IUPAC Name | 4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-(7-indazol-1-yl-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(propylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol |
| SMILES | CCCNc1cc(N2CCN(c3ccc(O)cc3)CC2)nc2c(-c3cccnc3)cnn12.Oc1ccc(N2CCN(c3cc(-n4ncc5ccccc54)n4ncc(-c5cccnc5)c4n3)CC2)cc1.Oc1ccc(N2CCN(c3cc(-n4ncc5ccccc54)n4ncc(Br)c4n3)CC2)cc1 |
| InChI | InChI=1S/C28H24N8O.C24H27N7O.C23H20BrN7O/c37-23-9-7-22(8-10-23)33-12-14-34(15-13-33)26-16-27(35-25-6-2-1-4-21(25)18-30-35)36-28(32-26)24(19-31-36)20-5-3-11-29-17-20;1-2-9-26-22-15-23(28-24-21(17-27-31(22)24)18-4-3-10-25-16-18)30-13-11-29(12-14-30)19-5-7-20(32)8-6-19;24-19-15-26-31-22(30-20-4-2-1-3-16(20)14-25-30)13-21(27-23(19)31)29-11-9-28(10-12-29)17-5-7-18(32)8-6-17/h1-11,16-19,37H,12-15H2;3-8,10,15-17,26,32H,2,9,11-14H2,1H3;1-8,13-15,32H,9-12H2 |
| InChIKey | BTUXRBSZRQVAAD-UHFFFAOYSA-N |
| XLogP | 11.67 |
| TPSA | 244.15 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 101 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1408.45 |
| LogP ≤ 5 | 11.67 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 25 |
Frequently Asked Questions
What is the IUPAC name of 4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-(7-indazol-1-yl-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(propylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-(7-indazol-1-yl-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(propylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol (CID 164960521) is 4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-(7-indazol-1-yl-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(propylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-(7-indazol-1-yl-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(propylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-(7-indazol-1-yl-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(propylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol is CCCNc1cc(N2CCN(c3ccc(O)cc3)CC2)nc2c(-c3cccnc3)cnn12.Oc1ccc(N2CCN(c3cc(-n4ncc5ccccc54)n4ncc(-c5cccnc5)c4n3)CC2)cc1.Oc1ccc(N2CCN(c3cc(-n4ncc5ccccc54)n4ncc(Br)c4n3)CC2)cc1.
What is the InChIKey of 4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-(7-indazol-1-yl-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(propylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol?
The InChIKey is BTUXRBSZRQVAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O.C24H27N7O.C23H20BrN7O/c37-23-9-7-22(8-10-23)33-12-14-34(15-13-33)26-16-27(35-25-6-2-1-4-21(25)18-30-35)36-28(32-26)24(19-31-36)20-5-3-11-29-17-20;1-2-9-26-22-15-23(28-24-21(17-27-31(22)24)18-4-3-10-25-16-18)30-13-11-29(12-14-30)19-5-7-20(32)8-6-19;24-19-15-26-31-22(30-20-4-2-1-3-16(20)14-25-30)13-21(27-23(19)31)29-11-9-28(10-12-29)17-5-7-18(32)8-6-17/h1-11,16-19,37H,12-15H2;3-8,10,15-17,26,32H,2,9,11-14H2,1H3;1-8,13-15,32H,9-12H2.
What are the key properties of 4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-(7-indazol-1-yl-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(propylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol?
4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-(7-indazol-1-yl-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(propylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol has a molecular weight of 1408.45 g/mol, XLogP of 11.67, 13 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-(7-indazol-1-yl-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(propylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 164960521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 164960521 — identifiers, structure, computed properties (public domain)
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