4-[(4R)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one

C22H27N5O3 — CID 169236509

About 4-[(4R)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one

4-[(4R)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one (PubChem CID 169236509) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-[(4R)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one.

Molecular Properties

• Compound Name: 4-[(4R)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one
• PubChem CID: 169236509
• Molecular Formula: C22H27N5O3
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.21
• IUPAC Name: 4-[(4R)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one
• SMILES: Cn1nc(-c2n[nH]c3ccc(OC4(C)CC4)cc23)cc(N2C[C@H](O)C(C)(C)C2)c1=O
• InChI: InChI=1S/C22H27N5O3/c1-21(2)12-27(11-18(21)28)17-10-16(25-26(4)20(17)29)19-14-9-13(30-22(3)7-8-22)5-6-15(14)23-24-19/h5-6,9-10,18,28H,7-8,11-12H2,1-4H3,(H,23,24)/t18-/m0/s1
• InChIKey: MCEAUVSUXQTTLJ-SFHVURJKSA-N
• XLogP: 2.46
• TPSA: 96.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one?

The IUPAC name of 4-[(4R)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one (CID 169236509) is 4-[(4R)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one.

What is the SMILES notation for 4-[(4R)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one?

The canonical SMILES for 4-[(4R)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one is Cn1nc(-c2n[nH]c3ccc(OC4(C)CC4)cc23)cc(N2C[C@H](O)C(C)(C)C2)c1=O.

What is the InChIKey of 4-[(4R)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one?

The InChIKey is MCEAUVSUXQTTLJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-21(2)12-27(11-18(21)28)17-10-16(25-26(4)20(17)29)19-14-9-13(30-22(3)7-8-22)5-6-15(14)23-24-19/h5-6,9-10,18,28H,7-8,11-12H2,1-4H3,(H,23,24)/t18-/m0/s1.

What are the key properties of 4-[(4R)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one?

4-[(4R)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one has a molecular weight of 409.49 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one is sourced from PubChem (CID 169236509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).