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

C22H20FN3O3 — CID 136833379

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

(4S)-1-(4-fluorophenyl)-4-(3-methoxy-2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136833379) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is (4S)-1-(4-fluorophenyl)-4-(3-methoxy-2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4S)-1-(4-fluorophenyl)-4-(3-methoxy-2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 136833379
• Molecular Formula: C22H20FN3O3
• Molecular Weight: 393.42 g/mol
• Exact Mass: 393.15
• IUPAC Name: (4S)-1-(4-fluorophenyl)-4-(3-methoxy-2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1cnn2-c1ccc(F)cc1
• InChI: InChI=1S/C22H20FN3O3/c1-3-11-29-21-16(5-4-6-19(21)28-2)17-12-20(27)25-22-18(17)13-24-26(22)15-9-7-14(23)8-10-15/h3-10,13,17H,1,11-12H2,2H3,(H,25,27)/t17-/m1/s1
• InChIKey: XEBQADRORVJFNS-QGZVFWFLSA-N
• XLogP: 4.06
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.42
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-1-(4-fluorophenyl)-4-(3-methoxy-2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136833379) is (4S)-1-(4-fluorophenyl)-4-(3-methoxy-2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

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

The canonical SMILES for (4S)-1-(4-fluorophenyl)-4-(3-methoxy-2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1cnn2-c1ccc(F)cc1.

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

The InChIKey is XEBQADRORVJFNS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-3-11-29-21-16(5-4-6-19(21)28-2)17-12-20(27)25-22-18(17)13-24-26(22)15-9-7-14(23)8-10-15/h3-10,13,17H,1,11-12H2,2H3,(H,25,27)/t17-/m1/s1.

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

(4S)-1-(4-fluorophenyl)-4-(3-methoxy-2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 393.42 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-(4-fluorophenyl)-4-(3-methoxy-2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136833379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).