1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C24H28N6O — CID 139465261

About 1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 139465261) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 139465261
• Molecular Formula: C24H28N6O
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.23
• IUPAC Name: 1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nc(-c3ccc(N4CCN(C)CC4)cc3)c3cnccc32)C1
• InChI: InChI=1S/C24H28N6O/c1-3-23(31)29-11-9-20(17-29)30-22-8-10-25-16-21(22)24(26-30)18-4-6-19(7-5-18)28-14-12-27(2)13-15-28/h3-8,10,16,20H,1,9,11-15,17H2,2H3
• InChIKey: KWBIHRQDMAGQQN-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 57.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 139465261) is 1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(-c3ccc(N4CCN(C)CC4)cc3)c3cnccc32)C1.

What is the InChIKey of 1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is KWBIHRQDMAGQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-3-23(31)29-11-9-20(17-29)30-22-8-10-25-16-21(22)24(26-30)18-4-6-19(7-5-18)28-14-12-27(2)13-15-28/h3-8,10,16,20H,1,9,11-15,17H2,2H3.

What are the key properties of 1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 416.53 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139465261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).