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

C26H24N4O2 — CID 130248854

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

1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 130248854) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 130248854
• Molecular Formula: C26H24N4O2
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.19
• IUPAC Name: 1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(C)c4)cc3)c3cnccc32)C1
• InChI: InChI=1S/C26H24N4O2/c1-3-25(31)29-14-12-20(17-29)30-24-11-13-27-16-23(24)26(28-30)19-7-9-21(10-8-19)32-22-6-4-5-18(2)15-22/h3-11,13,15-16,20H,1,12,14,17H2,2H3/t20-/m1/s1
• InChIKey: OYOINCKLEJTFSJ-HXUWFJFHSA-N
• XLogP: 5.16
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	5.16
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-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 130248854) is 1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(C)c4)cc3)c3cnccc32)C1.

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

The InChIKey is OYOINCKLEJTFSJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-3-25(31)29-14-12-20(17-29)30-24-11-13-27-16-23(24)26(28-30)19-7-9-21(10-8-19)32-22-6-4-5-18(2)15-22/h3-11,13,15-16,20H,1,12,14,17H2,2H3/t20-/m1/s1.

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

1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 424.50 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130248854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).