4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;[3-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone

C77H85Cl3F2N20O2 — CID 157361880

About 4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;[3-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone

4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;[3-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 157361880) has the molecular formula C77H85Cl3F2N20O2 and a molecular weight of 1467.02 g/mol. Its IUPAC name is 4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;[3-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: 4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;[3-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone
• PubChem CID: 157361880
• Molecular Formula: C77H85Cl3F2N20O2
• Molecular Weight: 1467.02 g/mol
• Exact Mass: 1464.62
• IUPAC Name: 4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;[3-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone
• SMILES: CN1CCN(CCn2nc(-c3cccc(C(=O)N4CCCC4)c3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(-c3ccnc(C(C)(F)F)c3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(C3=CCOCC3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
• InChI: InChI=1S/C29H32ClN7O.C25H26ClF2N7.C23H27ClN6O/c1-34-14-16-35(17-15-34)18-19-37-28-24(25(30)27(31-32-28)21-8-3-2-4-9-21)26(33-37)22-10-7-11-23(20-22)29(38)36-12-5-6-13-36;1-25(27,28)19-16-18(8-9-29-19)22-20-21(26)23(17-6-4-3-5-7-17)30-31-24(20)35(32-22)15-14-34-12-10-33(2)11-13-34;1-28-9-11-29(12-10-28)13-14-30-23-19(21(27-30)18-7-15-31-16-8-18)20(24)22(25-26-23)17-5-3-2-4-6-17/h2-4,7-11,20H,5-6,12-19H2,1H3;3-9,16H,10-15H2,1-2H3;2-7H,8-16H2,1H3
• InChIKey: BISUDLQDUBDFDA-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 192.67 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1467.02
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;[3-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone?

The IUPAC name of 4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;[3-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone (CID 157361880) is 4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;[3-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for 4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;[3-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for 4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;[3-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone is CN1CCN(CCn2nc(-c3cccc(C(=O)N4CCCC4)c3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(-c3ccnc(C(C)(F)F)c3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(C3=CCOCC3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.

What is the InChIKey of 4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;[3-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone?

The InChIKey is BISUDLQDUBDFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN7O.C25H26ClF2N7.C23H27ClN6O/c1-34-14-16-35(17-15-34)18-19-37-28-24(25(30)27(31-32-28)21-8-3-2-4-9-21)26(33-37)22-10-7-11-23(20-22)29(38)36-12-5-6-13-36;1-25(27,28)19-16-18(8-9-29-19)22-20-21(26)23(17-6-4-3-5-7-17)30-31-24(20)35(32-22)15-14-34-12-10-33(2)11-13-34;1-28-9-11-29(12-10-28)13-14-30-23-19(21(27-30)18-7-15-31-16-8-18)20(24)22(25-26-23)17-5-3-2-4-6-17/h2-4,7-11,20H,5-6,12-19H2,1H3;3-9,16H,10-15H2,1-2H3;2-7H,8-16H2,1H3.

What are the key properties of 4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;[3-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone?

4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;[3-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 1467.02 g/mol, XLogP of 12.06, 17 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;[3-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 157361880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).