1-[(3R)-3-[7-fluoro-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C25H21FN4O2 — CID 130247384

About 1-[(3R)-3-[7-fluoro-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[7-fluoro-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 130247384) has the molecular formula C25H21FN4O2 and a molecular weight of 428.47 g/mol. Its IUPAC name is 1-[(3R)-3-[7-fluoro-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[7-fluoro-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 130247384
• Molecular Formula: C25H21FN4O2
• Molecular Weight: 428.47 g/mol
• Exact Mass: 428.16
• IUPAC Name: 1-[(3R)-3-[7-fluoro-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3cncc(F)c32)C1
• InChI: InChI=1S/C25H21FN4O2/c1-2-23(31)29-13-12-18(16-29)30-25-21(14-27-15-22(25)26)24(28-30)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h2-11,14-15,18H,1,12-13,16H2/t18-/m1/s1
• InChIKey: BKZIDKOLXDCCSF-GOSISDBHSA-N
• XLogP: 4.99
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.47
LogP ≤ 5	4.99
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-[7-fluoro-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[7-fluoro-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 130247384) is 1-[(3R)-3-[7-fluoro-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[7-fluoro-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[7-fluoro-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3cncc(F)c32)C1.

What is the InChIKey of 1-[(3R)-3-[7-fluoro-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is BKZIDKOLXDCCSF-GOSISDBHSA-N. The full InChI is InChI=1S/C25H21FN4O2/c1-2-23(31)29-13-12-18(16-29)30-25-21(14-27-15-22(25)26)24(28-30)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h2-11,14-15,18H,1,12-13,16H2/t18-/m1/s1.

What are the key properties of 1-[(3R)-3-[7-fluoro-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[7-fluoro-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 428.47 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[7-fluoro-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130247384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).