1-[(3R)-3-benzylpyrrolidin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one

C25H29N7O — CID 134354897

About 1-[(3R)-3-benzylpyrrolidin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one

1-[(3R)-3-benzylpyrrolidin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one (PubChem CID 134354897) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 1-[(3R)-3-benzylpyrrolidin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-benzylpyrrolidin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one
• PubChem CID: 134354897
• Molecular Formula: C25H29N7O
• Molecular Weight: 443.56 g/mol
• Exact Mass: 443.24
• IUPAC Name: 1-[(3R)-3-benzylpyrrolidin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one
• SMILES: Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CC[C@@H](Cc2ccccc2)C1
• InChI: InChI=1S/C25H29N7O/c1-17-22(18(2)31(28-17)24-11-10-23-27-26-19(3)32(23)29-24)9-12-25(33)30-14-13-21(16-30)15-20-7-5-4-6-8-20/h4-8,10-11,21H,9,12-16H2,1-3H3/t21-/m0/s1
• InChIKey: UVSBRAZQQJEBNR-NRFANRHFSA-N
• XLogP: 3.26
• TPSA: 81.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.56
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-benzylpyrrolidin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one?

The IUPAC name of 1-[(3R)-3-benzylpyrrolidin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one (CID 134354897) is 1-[(3R)-3-benzylpyrrolidin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one.

What is the SMILES notation for 1-[(3R)-3-benzylpyrrolidin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one?

The canonical SMILES for 1-[(3R)-3-benzylpyrrolidin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one is Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CC[C@@H](Cc2ccccc2)C1.

What is the InChIKey of 1-[(3R)-3-benzylpyrrolidin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one?

The InChIKey is UVSBRAZQQJEBNR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N7O/c1-17-22(18(2)31(28-17)24-11-10-23-27-26-19(3)32(23)29-24)9-12-25(33)30-14-13-21(16-30)15-20-7-5-4-6-8-20/h4-8,10-11,21H,9,12-16H2,1-3H3/t21-/m0/s1.

What are the key properties of 1-[(3R)-3-benzylpyrrolidin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one?

1-[(3R)-3-benzylpyrrolidin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one has a molecular weight of 443.56 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-benzylpyrrolidin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 134354897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).