(4S)-1-(furan-2-ylmethyl)-4-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C22H23N3O4 — CID 136899727

About (4S)-1-(furan-2-ylmethyl)-4-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-1-(furan-2-ylmethyl)-4-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136899727) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (4S)-1-(furan-2-ylmethyl)-4-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4S)-1-(furan-2-ylmethyl)-4-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 136899727
• Molecular Formula: C22H23N3O4
• Molecular Weight: 393.44 g/mol
• Exact Mass: 393.17
• IUPAC Name: (4S)-1-(furan-2-ylmethyl)-4-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: C=C(C)COc1ccc([C@@H]2CC(=O)Nc3c2cnn3Cc2ccco2)cc1OC
• InChI: InChI=1S/C22H23N3O4/c1-14(2)13-29-19-7-6-15(9-20(19)27-3)17-10-21(26)24-22-18(17)11-23-25(22)12-16-5-4-8-28-16/h4-9,11,17H,1,10,12-13H2,2-3H3,(H,24,26)/t17-/m0/s1
• InChIKey: LMJBBCUBECTPJH-KRWDZBQOSA-N
• XLogP: 3.96
• TPSA: 78.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.44
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(furan-2-ylmethyl)-4-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of (4S)-1-(furan-2-ylmethyl)-4-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136899727) is (4S)-1-(furan-2-ylmethyl)-4-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

What is the SMILES notation for (4S)-1-(furan-2-ylmethyl)-4-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The canonical SMILES for (4S)-1-(furan-2-ylmethyl)-4-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is C=C(C)COc1ccc([C@@H]2CC(=O)Nc3c2cnn3Cc2ccco2)cc1OC.

What is the InChIKey of (4S)-1-(furan-2-ylmethyl)-4-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The InChIKey is LMJBBCUBECTPJH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14(2)13-29-19-7-6-15(9-20(19)27-3)17-10-21(26)24-22-18(17)11-23-25(22)12-16-5-4-8-28-16/h4-9,11,17H,1,10,12-13H2,2-3H3,(H,24,26)/t17-/m0/s1.

What are the key properties of (4S)-1-(furan-2-ylmethyl)-4-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

(4S)-1-(furan-2-ylmethyl)-4-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 393.44 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-(furan-2-ylmethyl)-4-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136899727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).