3-methyl-1-(3-methylbutyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C23H33N5O — CID 169417189

About 3-methyl-1-(3-methylbutyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

3-methyl-1-(3-methylbutyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 169417189) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 3-methyl-1-(3-methylbutyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: 3-methyl-1-(3-methylbutyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 169417189
• Molecular Formula: C23H33N5O
• Molecular Weight: 395.55 g/mol
• Exact Mass: 395.27
• IUPAC Name: 3-methyl-1-(3-methylbutyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: Cc1nn(CCC(C)C)c2c1C(c1ccc(N3CCN(C)CC3)cc1)CC(=O)N2
• InChI: InChI=1S/C23H33N5O/c1-16(2)9-10-28-23-22(17(3)25-28)20(15-21(29)24-23)18-5-7-19(8-6-18)27-13-11-26(4)12-14-27/h5-8,16,20H,9-15H2,1-4H3,(H,24,29)
• InChIKey: HMRDUPFEHDRLAP-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.55
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-methyl-1-(3-methylbutyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 169417189) is 3-methyl-1-(3-methylbutyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

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

The canonical SMILES for 3-methyl-1-(3-methylbutyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(CCC(C)C)c2c1C(c1ccc(N3CCN(C)CC3)cc1)CC(=O)N2.

What is the InChIKey of 3-methyl-1-(3-methylbutyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The InChIKey is HMRDUPFEHDRLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-16(2)9-10-28-23-22(17(3)25-28)20(15-21(29)24-23)18-5-7-19(8-6-18)27-13-11-26(4)12-14-27/h5-8,16,20H,9-15H2,1-4H3,(H,24,29).

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

3-methyl-1-(3-methylbutyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 395.55 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-(3-methylbutyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 169417189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).