(4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-(2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C21H21N5O3 — CID 135953718

About (4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-(2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-(2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135953718) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is (4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-(2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-(2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 135953718
• Molecular Formula: C21H21N5O3
• Molecular Weight: 391.43 g/mol
• Exact Mass: 391.16
• IUPAC Name: (4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-(2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(OC)nn1
• InChI: InChI=1S/C21H21N5O3/c1-4-11-29-16-8-6-5-7-14(16)15-12-18(27)22-21-20(15)13(2)25-26(21)17-9-10-19(28-3)24-23-17/h4-10,15H,1,11-12H2,2-3H3,(H,22,27)/t15-/m1/s1
• InChIKey: ZZNDMSIJSLOAHD-OAHLLOKOSA-N
• XLogP: 3.02
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.43
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-(2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135953718) is (4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-(2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

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

The canonical SMILES for (4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-(2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(OC)nn1.

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

The InChIKey is ZZNDMSIJSLOAHD-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-4-11-29-16-8-6-5-7-14(16)15-12-18(27)22-21-20(15)13(2)25-26(21)17-9-10-19(28-3)24-23-17/h4-10,15H,1,11-12H2,2-3H3,(H,22,27)/t15-/m1/s1.

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

(4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-(2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 391.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-(2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135953718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).