(4S)-1-(6-chloropyridazin-3-yl)-4-[3-methoxy-2-(2-methylpropoxy)phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C22H24ClN5O3 — CID 135882725

About (4S)-1-(6-chloropyridazin-3-yl)-4-[3-methoxy-2-(2-methylpropoxy)phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-1-(6-chloropyridazin-3-yl)-4-[3-methoxy-2-(2-methylpropoxy)phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135882725) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is (4S)-1-(6-chloropyridazin-3-yl)-4-[3-methoxy-2-(2-methylpropoxy)phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4S)-1-(6-chloropyridazin-3-yl)-4-[3-methoxy-2-(2-methylpropoxy)phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 135882725
• Molecular Formula: C22H24ClN5O3
• Molecular Weight: 441.92 g/mol
• Exact Mass: 441.16
• IUPAC Name: (4S)-1-(6-chloropyridazin-3-yl)-4-[3-methoxy-2-(2-methylpropoxy)phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: COc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)c1OCC(C)C
• InChI: InChI=1S/C22H24ClN5O3/c1-12(2)11-31-21-14(6-5-7-16(21)30-4)15-10-19(29)24-22-20(15)13(3)27-28(22)18-9-8-17(23)25-26-18/h5-9,12,15H,10-11H2,1-4H3,(H,24,29)/t15-/m1/s1
• InChIKey: RMOMGAZYLDTZKB-OAHLLOKOSA-N
• XLogP: 4.14
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.92
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(6-chloropyridazin-3-yl)-4-[3-methoxy-2-(2-methylpropoxy)phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of (4S)-1-(6-chloropyridazin-3-yl)-4-[3-methoxy-2-(2-methylpropoxy)phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135882725) is (4S)-1-(6-chloropyridazin-3-yl)-4-[3-methoxy-2-(2-methylpropoxy)phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

What is the SMILES notation for (4S)-1-(6-chloropyridazin-3-yl)-4-[3-methoxy-2-(2-methylpropoxy)phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The canonical SMILES for (4S)-1-(6-chloropyridazin-3-yl)-4-[3-methoxy-2-(2-methylpropoxy)phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)c1OCC(C)C.

What is the InChIKey of (4S)-1-(6-chloropyridazin-3-yl)-4-[3-methoxy-2-(2-methylpropoxy)phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The InChIKey is RMOMGAZYLDTZKB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-12(2)11-31-21-14(6-5-7-16(21)30-4)15-10-19(29)24-22-20(15)13(3)27-28(22)18-9-8-17(23)25-26-18/h5-9,12,15H,10-11H2,1-4H3,(H,24,29)/t15-/m1/s1.

What are the key properties of (4S)-1-(6-chloropyridazin-3-yl)-4-[3-methoxy-2-(2-methylpropoxy)phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

(4S)-1-(6-chloropyridazin-3-yl)-4-[3-methoxy-2-(2-methylpropoxy)phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 441.92 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-(6-chloropyridazin-3-yl)-4-[3-methoxy-2-(2-methylpropoxy)phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135882725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).