2-benzyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one

C23H24N6O4S — CID 55982737

About 2-benzyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one

2-benzyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one (PubChem CID 55982737) has the molecular formula C23H24N6O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is 2-benzyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one.

Molecular Properties

• Compound Name: 2-benzyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
• PubChem CID: 55982737
• Molecular Formula: C23H24N6O4S
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.16
• IUPAC Name: 2-benzyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
• SMILES: O=C(C1=NN(Cc2ccccc2)C(=O)CC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
• InChI: InChI=1S/C23H24N6O4S/c30-21-9-8-19(26-29(21)16-17-5-2-1-3-6-17)23(31)27-11-13-28(14-12-27)34(32,33)20-15-25-22-18(20)7-4-10-24-22/h1-7,10,15H,8-9,11-14,16H2,(H,24,25)
• InChIKey: STQFWDPZJOANCP-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 119.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?

The IUPAC name of 2-benzyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one (CID 55982737) is 2-benzyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one.

What is the SMILES notation for 2-benzyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?

The canonical SMILES for 2-benzyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one is O=C(C1=NN(Cc2ccccc2)C(=O)CC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1.

What is the InChIKey of 2-benzyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?

The InChIKey is STQFWDPZJOANCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4S/c30-21-9-8-19(26-29(21)16-17-5-2-1-3-6-17)23(31)27-11-13-28(14-12-27)34(32,33)20-15-25-22-18(20)7-4-10-24-22/h1-7,10,15H,8-9,11-14,16H2,(H,24,25).

What are the key properties of 2-benzyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?

2-benzyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one has a molecular weight of 480.55 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 55982737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).