ethane;1-[3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C27H28N4O2 — CID 158391372

About ethane;1-[3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

ethane;1-[3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 158391372) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is ethane;1-[3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: ethane;1-[3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 158391372
• Molecular Formula: C27H28N4O2
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.22
• IUPAC Name: ethane;1-[3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3cnccc32)C1.CC
• InChI: InChI=1S/C25H22N4O2.C2H6/c1-2-24(30)28-15-13-19(17-28)29-23-12-14-26-16-22(23)25(27-29)18-8-10-21(11-9-18)31-20-6-4-3-5-7-20;1-2/h2-12,14,16,19H,1,13,15,17H2;1-2H3
• InChIKey: GWZUEYYQRYUYFS-UHFFFAOYSA-N
• XLogP: 5.88
• 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	440.55
LogP ≤ 5	5.88
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 ethane;1-[3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of ethane;1-[3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 158391372) is ethane;1-[3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for ethane;1-[3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3cnccc32)C1.CC.

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

The InChIKey is GWZUEYYQRYUYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2.C2H6/c1-2-24(30)28-15-13-19(17-28)29-23-12-14-26-16-22(23)25(27-29)18-8-10-21(11-9-18)31-20-6-4-3-5-7-20;1-2/h2-12,14,16,19H,1,13,15,17H2;1-2H3.

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

ethane;1-[3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 440.55 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158391372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).