3-[(1R)-1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one

C24H26N6O3 — CID 70871960

About 3-[(1R)-1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one

3-[(1R)-1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (PubChem CID 70871960) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-[(1R)-1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.

Molecular Properties

• Compound Name: 3-[(1R)-1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
• PubChem CID: 70871960
• Molecular Formula: C24H26N6O3
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.21
• IUPAC Name: 3-[(1R)-1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
• SMILES: C[C@H](c1cccc(-c2ncc(OCC(C)(C)O)cn2)c1)c1nn(-c2cnn(C)c2)ccc1=O
• InChI: InChI=1S/C24H26N6O3/c1-16(22-21(31)8-9-30(28-22)19-11-27-29(4)14-19)17-6-5-7-18(10-17)23-25-12-20(13-26-23)33-15-24(2,3)32/h5-14,16,32H,15H2,1-4H3/t16-/m1/s1
• InChIKey: UDZJODZZFZODPC-MRXNPFEDSA-N
• XLogP: 2.72
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?

The IUPAC name of 3-[(1R)-1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (CID 70871960) is 3-[(1R)-1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.

What is the SMILES notation for 3-[(1R)-1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?

The canonical SMILES for 3-[(1R)-1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is C[C@H](c1cccc(-c2ncc(OCC(C)(C)O)cn2)c1)c1nn(-c2cnn(C)c2)ccc1=O.

What is the InChIKey of 3-[(1R)-1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?

The InChIKey is UDZJODZZFZODPC-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-16(22-21(31)8-9-30(28-22)19-11-27-29(4)14-19)17-6-5-7-18(10-17)23-25-12-20(13-26-23)33-15-24(2,3)32/h5-14,16,32H,15H2,1-4H3/t16-/m1/s1.

What are the key properties of 3-[(1R)-1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?

3-[(1R)-1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one has a molecular weight of 446.51 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is sourced from PubChem (CID 70871960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).