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

C25H20ClFN4O2 — CID 130247399

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

1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 130247399) has the molecular formula C25H20ClFN4O2 and a molecular weight of 462.91 g/mol. Its IUPAC name is 1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 130247399
• Molecular Formula: C25H20ClFN4O2
• Molecular Weight: 462.91 g/mol
• Exact Mass: 462.13
• IUPAC Name: 1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nc(-c3ccc(Oc4cccc(F)c4Cl)cc3)c3cnccc32)C1
• InChI: InChI=1S/C25H20ClFN4O2/c1-2-23(32)30-13-11-17(15-30)31-21-10-12-28-14-19(21)25(29-31)16-6-8-18(9-7-16)33-22-5-3-4-20(27)24(22)26/h2-10,12,14,17H,1,11,13,15H2
• InChIKey: CHFZNWRYWZTBKJ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.91
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 130247399) is 1-[3-[3-[4-(2-chloro-3-fluorophenoxy)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-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(-c3ccc(Oc4cccc(F)c4Cl)cc3)c3cnccc32)C1.

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

The InChIKey is CHFZNWRYWZTBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O2/c1-2-23(32)30-13-11-17(15-30)31-21-10-12-28-14-19(21)25(29-31)16-6-8-18(9-7-16)33-22-5-3-4-20(27)24(22)26/h2-10,12,14,17H,1,11,13,15H2.

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

1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 462.91 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130247399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).