4-chloro-1-ethenyl-3,5-diphenylpyrazolo[3,4-c]pyridazine;2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-[4-chloro-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine

C₉₀H₇₉Cl₄FN₂₀O₂ — CID 157137356

About 4-chloro-1-ethenyl-3,5-diphenylpyrazolo[3,4-c]pyridazine;2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-[4-chloro-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine

4-chloro-1-ethenyl-3,5-diphenylpyrazolo[3,4-c]pyridazine;2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-[4-chloro-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine (PubChem CID 157137356) has the molecular formula C₉₀H₇₉Cl₄FN₂₀O₂ and a molecular weight of 1633.57 g/mol. Its IUPAC name is 4-chloro-1-ethenyl-3,5-diphenylpyrazolo[3,4-c]pyridazine;2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-[4-chloro-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine.

Molecular Properties

• Compound Name: 4-chloro-1-ethenyl-3,5-diphenylpyrazolo[3,4-c]pyridazine;2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-[4-chloro-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine
• PubChem CID: 157137356
• Molecular Formula: C₉₀H₇₉Cl₄FN₂₀O₂
• Molecular Weight: 1633.57 g/mol
• Exact Mass: 1630.54
• IUPAC Name: 4-chloro-1-ethenyl-3,5-diphenylpyrazolo[3,4-c]pyridazine;2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-[4-chloro-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine
• SMILES: C=Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21.CN1CCN(CCn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.Cc1cccc(-c2nn(CC(=O)N3CCCC3)c3nnc(-c4ccccc4)c(Cl)c23)c1.O=C(Cn1nc(-c2ccc(F)cc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCCC1
• InChI: InChI=1S/C24H25ClN6.C24H22ClN5O.C23H19ClFN5O.C19H13ClN4/c1-29-12-14-30(15-13-29)16-17-31-24-20(22(28-31)18-8-4-2-5-9-18)21(25)23(26-27-24)19-10-6-3-7-11-19;1-16-8-7-11-18(14-16)22-20-21(25)23(17-9-3-2-4-10-17)26-27-24(20)30(28-22)15-19(31)29-12-5-6-13-29;24-20-19-21(16-8-10-17(25)11-9-16)28-30(14-18(31)29-12-4-5-13-29)23(19)27-26-22(20)15-6-2-1-3-7-15;1-2-24-19-15(17(23-24)13-9-5-3-6-10-13)16(20)18(21-22-19)14-11-7-4-8-12-14/h2-11H,12-17H2,1H3;2-4,7-11,14H,5-6,12-13,15H2,1H3;1-3,6-11H,4-5,12-14H2;2-12H,1H2
• InChIKey: AJTVCYBHSLKVLW-UHFFFAOYSA-N
• XLogP: 18.30
• TPSA: 221.50 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1633.57
LogP ≤ 5	18.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethenyl-3,5-diphenylpyrazolo[3,4-c]pyridazine;2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-[4-chloro-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine?

The IUPAC name of 4-chloro-1-ethenyl-3,5-diphenylpyrazolo[3,4-c]pyridazine;2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-[4-chloro-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine (CID 157137356) is 4-chloro-1-ethenyl-3,5-diphenylpyrazolo[3,4-c]pyridazine;2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-[4-chloro-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine.

What is the SMILES notation for 4-chloro-1-ethenyl-3,5-diphenylpyrazolo[3,4-c]pyridazine;2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-[4-chloro-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine?

The canonical SMILES for 4-chloro-1-ethenyl-3,5-diphenylpyrazolo[3,4-c]pyridazine;2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-[4-chloro-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine is C=Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21.CN1CCN(CCn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.Cc1cccc(-c2nn(CC(=O)N3CCCC3)c3nnc(-c4ccccc4)c(Cl)c23)c1.O=C(Cn1nc(-c2ccc(F)cc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCCC1.

What is the InChIKey of 4-chloro-1-ethenyl-3,5-diphenylpyrazolo[3,4-c]pyridazine;2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-[4-chloro-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine?

The InChIKey is AJTVCYBHSLKVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6.C24H22ClN5O.C23H19ClFN5O.C19H13ClN4/c1-29-12-14-30(15-13-29)16-17-31-24-20(22(28-31)18-8-4-2-5-9-18)21(25)23(26-27-24)19-10-6-3-7-11-19;1-16-8-7-11-18(14-16)22-20-21(25)23(17-9-3-2-4-10-17)26-27-24(20)30(28-22)15-19(31)29-12-5-6-13-29;24-20-19-21(16-8-10-17(25)11-9-16)28-30(14-18(31)29-12-4-5-13-29)23(19)27-26-22(20)15-6-2-1-3-7-15;1-2-24-19-15(17(23-24)13-9-5-3-6-10-13)16(20)18(21-22-19)14-11-7-4-8-12-14/h2-11H,12-17H2,1H3;2-4,7-11,14H,5-6,12-13,15H2,1H3;1-3,6-11H,4-5,12-14H2;2-12H,1H2.

What are the key properties of 4-chloro-1-ethenyl-3,5-diphenylpyrazolo[3,4-c]pyridazine;2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-[4-chloro-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine?

4-chloro-1-ethenyl-3,5-diphenylpyrazolo[3,4-c]pyridazine;2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-[4-chloro-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine has a molecular weight of 1633.57 g/mol, XLogP of 18.30, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-ethenyl-3,5-diphenylpyrazolo[3,4-c]pyridazine;2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-[4-chloro-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 157137356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157137356 — identifiers, structure, computed properties (public domain)

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