3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid;3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one;methane;2-(piperidin-4-ylmethyl)pyridine

C₅₂H₇₀N₁₆O₃ — CID 157067836

About 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid;3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one;methane;2-(piperidin-4-ylmethyl)pyridine

3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid;3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one;methane;2-(piperidin-4-ylmethyl)pyridine (PubChem CID 157067836) has the molecular formula C₅₂H₇₀N₁₆O₃ and a molecular weight of 967.24 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid;3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one;methane;2-(piperidin-4-ylmethyl)pyridine.

Molecular Properties

• Compound Name: 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid;3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one;methane;2-(piperidin-4-ylmethyl)pyridine
• PubChem CID: 157067836
• Molecular Formula: C₅₂H₇₀N₁₆O₃
• Molecular Weight: 967.24 g/mol
• Exact Mass: 966.58
• IUPAC Name: 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid;3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one;methane;2-(piperidin-4-ylmethyl)pyridine
• SMILES: C.C.Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCC(Cc2ccccn2)CC1.Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)O.c1ccc(CC2CCNCC2)nc1
• InChI: InChI=1S/C25H30N8O.C14H16N6O2.C11H16N2.2CH4/c1-17-22(18(2)32(29-17)24-9-8-23-28-27-19(3)33(23)30-24)7-10-25(34)31-14-11-20(12-15-31)16-21-6-4-5-13-26-21;1-8-11(4-7-14(21)22)9(2)19(17-8)13-6-5-12-16-15-10(3)20(12)18-13;1-2-6-13-11(3-1)9-10-4-7-12-8-5-10;;/h4-6,8-9,13,20H,7,10-12,14-16H2,1-3H3;5-6H,4,7H2,1-3H3,(H,21,22);1-3,6,10,12H,4-5,7-9H2;2*1H4
• InChIKey: ACBVKDFROSWLGE-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 217.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.24
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid;3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one;methane;2-(piperidin-4-ylmethyl)pyridine?

The IUPAC name of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid;3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one;methane;2-(piperidin-4-ylmethyl)pyridine (CID 157067836) is 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid;3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one;methane;2-(piperidin-4-ylmethyl)pyridine.

What is the SMILES notation for 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid;3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one;methane;2-(piperidin-4-ylmethyl)pyridine?

The canonical SMILES for 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid;3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one;methane;2-(piperidin-4-ylmethyl)pyridine is C.C.Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCC(Cc2ccccn2)CC1.Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)O.c1ccc(CC2CCNCC2)nc1.

What is the InChIKey of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid;3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one;methane;2-(piperidin-4-ylmethyl)pyridine?

The InChIKey is ACBVKDFROSWLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O.C14H16N6O2.C11H16N2.2CH4/c1-17-22(18(2)32(29-17)24-9-8-23-28-27-19(3)33(23)30-24)7-10-25(34)31-14-11-20(12-15-31)16-21-6-4-5-13-26-21;1-8-11(4-7-14(21)22)9(2)19(17-8)13-6-5-12-16-15-10(3)20(12)18-13;1-2-6-13-11(3-1)9-10-4-7-12-8-5-10;;/h4-6,8-9,13,20H,7,10-12,14-16H2,1-3H3;5-6H,4,7H2,1-3H3,(H,21,22);1-3,6,10,12H,4-5,7-9H2;2*1H4.

What are the key properties of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid;3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one;methane;2-(piperidin-4-ylmethyl)pyridine?

3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid;3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one;methane;2-(piperidin-4-ylmethyl)pyridine has a molecular weight of 967.24 g/mol, XLogP of 7.19, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid;3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one;methane;2-(piperidin-4-ylmethyl)pyridine is sourced from PubChem (CID 157067836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157067836 — identifiers, structure, computed properties (public domain)

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