4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane
C68H82Cl3N21S — CID 158855043
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane
SMILESC.C.C.CN1CCN(CCn2nc(-c3ccn[nH]3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(-c3cscn3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(C3=CCC=C3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C23H25ClN6.C21H23ClN8.C21H22ClN7S.3CH4/c1-28-11-13-29(14-12-28)15-16-30-23-19(21(27-30)17-9-5-6-10-17)20(24)22(25-26-23)18-7-3-2-4-8-18;1-28-9-11-29(12-10-28)13-14-30-21-17(20(27-30)16-7-8-23-24-16)18(22)19(25-26-21)15-5-3-2-4-6-15;1-27-7-9-28(10-8-27)11-12-29-21-17(20(26-29)16-13-30-14-23-16)18(22)19(24-25-21)15-5-3-2-4-6-15;;;/h2-5,7-10H,6,11-16H2,1H3;2-8H,9-14H2,1H3,(H,23,24);2-6,13-14H,7-12H2,1H3;3*1H4
InChIKeyIZYCKKJAWLADAM-UHFFFAOYSA-N
MW1331.98 g/mol
LogP11.95
Rot. Bonds15
About 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane
4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane (PubChem CID 158855043) has the molecular formula C68H82Cl3N21S and a molecular weight of 1331.98 g/mol. Its IUPAC name is 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane.
Molecular Properties
| Compound Name | 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane |
|---|---|
| PubChem CID | 158855043 |
| Molecular Formula | C68H82Cl3N21S |
| Molecular Weight | 1331.98 g/mol |
| Exact Mass | 1329.58 |
| IUPAC Name | 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane |
| SMILES | C.C.C.CN1CCN(CCn2nc(-c3ccn[nH]3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(-c3cscn3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(C3=CCC=C3)c3c(Cl)c(-c4ccccc4)nnc32)CC1 |
| InChI | InChI=1S/C23H25ClN6.C21H23ClN8.C21H22ClN7S.3CH4/c1-28-11-13-29(14-12-28)15-16-30-23-19(21(27-30)17-9-5-6-10-17)20(24)22(25-26-23)18-7-3-2-4-8-18;1-28-9-11-29(12-10-28)13-14-30-21-17(20(27-30)16-7-8-23-24-16)18(22)19(25-26-21)15-5-3-2-4-6-15;1-27-7-9-28(10-8-27)11-12-29-21-17(20(26-29)16-13-30-14-23-16)18(22)19(24-25-21)15-5-3-2-4-6-15;;;/h2-5,7-10H,6,11-16H2,1H3;2-8H,9-14H2,1H3,(H,23,24);2-6,13-14H,7-12H2,1H3;3*1H4 |
| InChIKey | IZYCKKJAWLADAM-UHFFFAOYSA-N |
| XLogP | 11.95 |
| TPSA | 191.81 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 93 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1331.98 |
| LogP ≤ 5 | 11.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 21 |
Frequently Asked Questions
What is the IUPAC name of 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane?
The IUPAC name of 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane (CID 158855043) is 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane.
What is the SMILES notation for 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane?
The canonical SMILES for 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane is C.C.C.CN1CCN(CCn2nc(-c3ccn[nH]3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(-c3cscn3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(C3=CCC=C3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.
What is the InChIKey of 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane?
The InChIKey is IZYCKKJAWLADAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6.C21H23ClN8.C21H22ClN7S.3CH4/c1-28-11-13-29(14-12-28)15-16-30-23-19(21(27-30)17-9-5-6-10-17)20(24)22(25-26-23)18-7-3-2-4-8-18;1-28-9-11-29(12-10-28)13-14-30-21-17(20(27-30)16-7-8-23-24-16)18(22)19(25-26-21)15-5-3-2-4-6-15;1-27-7-9-28(10-8-27)11-12-29-21-17(20(26-29)16-13-30-14-23-16)18(22)19(24-25-21)15-5-3-2-4-6-15;;;/h2-5,7-10H,6,11-16H2,1H3;2-8H,9-14H2,1H3,(H,23,24);2-6,13-14H,7-12H2,1H3;3*1H4.
What are the key properties of 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane?
4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane has a molecular weight of 1331.98 g/mol, XLogP of 11.95, 15 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane is sourced from PubChem (CID 158855043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158855043 — identifiers, structure, computed properties (public domain)
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