2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(dimethylamino)piperidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3-ethynylpiperidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide;methane

C₁₀₇H₁₁₃Cl₄N₂₃O₄ — CID 157197854

About 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(dimethylamino)piperidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3-ethynylpiperidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide;methane

2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(dimethylamino)piperidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3-ethynylpiperidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide;methane (PubChem CID 157197854) has the molecular formula C₁₀₇H₁₁₃Cl₄N₂₃O₄ and a molecular weight of 1927.05 g/mol. Its IUPAC name is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(dimethylamino)piperidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3-ethynylpiperidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide;methane.

Molecular Properties

• Compound Name: 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(dimethylamino)piperidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3-ethynylpiperidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide;methane
• PubChem CID: 157197854
• Molecular Formula: C₁₀₇H₁₁₃Cl₄N₂₃O₄
• Molecular Weight: 1927.05 g/mol
• Exact Mass: 1923.81
• IUPAC Name: 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(dimethylamino)piperidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3-ethynylpiperidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide;methane
• SMILES: C.C.C.C.C.C#CC1CCCN(C(=O)Cn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)C1.CN(C)C1CCN(C(=O)Cn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCC(NC(=O)Cn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)NCc1cccnc1
• InChI: InChI=1S/C26H27ClN6O.C26H22ClN5O.C25H25ClN6O.C25H19ClN6O.5CH4/c1-31(2)20-13-15-32(16-14-20)21(34)17-33-26-22(24(30-33)18-9-5-3-6-10-18)23(27)25(28-29-26)19-11-7-4-8-12-19;1-2-18-10-9-15-31(16-18)21(33)17-32-26-22(24(30-32)19-11-5-3-6-12-19)23(27)25(28-29-26)20-13-7-4-8-14-20;1-31-14-12-19(13-15-31)27-20(33)16-32-25-21(23(30-32)17-8-4-2-5-9-17)22(26)24(28-29-25)18-10-6-3-7-11-18;26-22-21-23(18-9-3-1-4-10-18)31-32(16-20(33)28-15-17-8-7-13-27-14-17)25(21)30-29-24(22)19-11-5-2-6-12-19;;;;;/h3-12,20H,13-17H2,1-2H3;1,3-8,11-14,18H,9-10,15-17H2;2-11,19H,12-16H2,1H3,(H,27,33);1-14H,15-16H2,(H,28,33);5*1H4
• InChIKey: AQLMSINADNMKJW-UHFFFAOYSA-N
• XLogP: 20.78
• TPSA: 292.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1927.05
LogP ≤ 5	20.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(dimethylamino)piperidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3-ethynylpiperidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide;methane?

The IUPAC name of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(dimethylamino)piperidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3-ethynylpiperidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide;methane (CID 157197854) is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(dimethylamino)piperidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3-ethynylpiperidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide;methane.

What is the SMILES notation for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(dimethylamino)piperidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3-ethynylpiperidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide;methane?

The canonical SMILES for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(dimethylamino)piperidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3-ethynylpiperidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide;methane is C.C.C.C.C.C#CC1CCCN(C(=O)Cn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)C1.CN(C)C1CCN(C(=O)Cn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCC(NC(=O)Cn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)NCc1cccnc1.

What is the InChIKey of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(dimethylamino)piperidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3-ethynylpiperidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide;methane?

The InChIKey is AQLMSINADNMKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O.C26H22ClN5O.C25H25ClN6O.C25H19ClN6O.5CH4/c1-31(2)20-13-15-32(16-14-20)21(34)17-33-26-22(24(30-33)18-9-5-3-6-10-18)23(27)25(28-29-26)19-11-7-4-8-12-19;1-2-18-10-9-15-31(16-18)21(33)17-32-26-22(24(30-32)19-11-5-3-6-12-19)23(27)25(28-29-26)20-13-7-4-8-14-20;1-31-14-12-19(13-15-31)27-20(33)16-32-25-21(23(30-32)17-8-4-2-5-9-17)22(26)24(28-29-25)18-10-6-3-7-11-18;26-22-21-23(18-9-3-1-4-10-18)31-32(16-20(33)28-15-17-8-7-13-27-14-17)25(21)30-29-24(22)19-11-5-2-6-12-19;;;;;/h3-12,20H,13-17H2,1-2H3;1,3-8,11-14,18H,9-10,15-17H2;2-11,19H,12-16H2,1H3,(H,27,33);1-14H,15-16H2,(H,28,33);5*1H4.

What are the key properties of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(dimethylamino)piperidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3-ethynylpiperidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide;methane?

2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(dimethylamino)piperidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3-ethynylpiperidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide;methane has a molecular weight of 1927.05 g/mol, XLogP of 20.78, 20 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(dimethylamino)piperidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3-ethynylpiperidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide;methane is sourced from PubChem (CID 157197854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157197854 — identifiers, structure, computed properties (public domain)

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