4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-[(E)-3-methoxyprop-1-enyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine

C47H53Cl2F2N13O — CID 158861431

About 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-[(E)-3-methoxyprop-1-enyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine

4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-[(E)-3-methoxyprop-1-enyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine (PubChem CID 158861431) has the molecular formula C47H53Cl2F2N13O and a molecular weight of 924.93 g/mol. Its IUPAC name is 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-[(E)-3-methoxyprop-1-enyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine.

Molecular Properties

• Compound Name: 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-[(E)-3-methoxyprop-1-enyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine
• PubChem CID: 158861431
• Molecular Formula: C47H53Cl2F2N13O
• Molecular Weight: 924.93 g/mol
• Exact Mass: 923.38
• IUPAC Name: 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-[(E)-3-methoxyprop-1-enyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine
• SMILES: CN1CCN(CCn2nc(-c3ccc(C(C)(F)F)nc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.COC/C=C/c1nn(CCN2CCN(C)CC2)c2nnc(-c3ccccc3)c(Cl)c12
• InChI: InChI=1S/C25H26ClF2N7.C22H27ClN6O/c1-25(27,28)19-9-8-18(16-29-19)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;1-27-10-12-28(13-11-27)14-15-29-22-19(18(26-29)9-6-16-30-2)20(23)21(24-25-22)17-7-4-3-5-8-17/h3-9,16H,10-15H2,1-2H3;3-9H,10-16H2,1-2H3/b;9-6+
• InChIKey: JARZSUQBZVEDMI-RRJFPGPQSA-N
• XLogP: 7.62
• TPSA: 122.28 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.93
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-[(E)-3-methoxyprop-1-enyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine?

The IUPAC name of 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-[(E)-3-methoxyprop-1-enyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine (CID 158861431) is 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-[(E)-3-methoxyprop-1-enyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine.

What is the SMILES notation for 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-[(E)-3-methoxyprop-1-enyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine?

The canonical SMILES for 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-[(E)-3-methoxyprop-1-enyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine is CN1CCN(CCn2nc(-c3ccc(C(C)(F)F)nc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.COC/C=C/c1nn(CCN2CCN(C)CC2)c2nnc(-c3ccccc3)c(Cl)c12.

What is the InChIKey of 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-[(E)-3-methoxyprop-1-enyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine?

The InChIKey is JARZSUQBZVEDMI-RRJFPGPQSA-N. The full InChI is InChI=1S/C25H26ClF2N7.C22H27ClN6O/c1-25(27,28)19-9-8-18(16-29-19)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;1-27-10-12-28(13-11-27)14-15-29-22-19(18(26-29)9-6-16-30-2)20(23)21(24-25-22)17-7-4-3-5-8-17/h3-9,16H,10-15H2,1-2H3;3-9H,10-16H2,1-2H3/b;9-6+.

What are the key properties of 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-[(E)-3-methoxyprop-1-enyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine?

4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-[(E)-3-methoxyprop-1-enyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine has a molecular weight of 924.93 g/mol, XLogP of 7.62, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-[(E)-3-methoxyprop-1-enyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 158861431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).