1-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]pyrazolo[4,5-b]pyridine-6-carbonitrile

C22H18F2N6O — CID 156714811

About 1-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]pyrazolo[4,5-b]pyridine-6-carbonitrile

1-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]pyrazolo[4,5-b]pyridine-6-carbonitrile (PubChem CID 156714811) has the molecular formula C22H18F2N6O and a molecular weight of 420.42 g/mol. Its IUPAC name is 1-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]pyrazolo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

• Compound Name: 1-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]pyrazolo[4,5-b]pyridine-6-carbonitrile
• PubChem CID: 156714811
• Molecular Formula: C22H18F2N6O
• Molecular Weight: 420.42 g/mol
• Exact Mass: 420.15
• IUPAC Name: 1-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]pyrazolo[4,5-b]pyridine-6-carbonitrile
• SMILES: C=C(CCC(=O)N1N=CCC1c1cc(F)cc(F)c1)Cn1ncc2ncc(C#N)cc21
• InChI: InChI=1S/C22H18F2N6O/c1-14(13-29-21-6-15(10-25)11-26-19(21)12-28-29)2-3-22(31)30-20(4-5-27-30)16-7-17(23)9-18(24)8-16/h5-9,11-12,20H,1-4,13H2
• InChIKey: VAPDGZMLRZZKHH-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 87.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.42
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]pyrazolo[4,5-b]pyridine-6-carbonitrile?

The IUPAC name of 1-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]pyrazolo[4,5-b]pyridine-6-carbonitrile (CID 156714811) is 1-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]pyrazolo[4,5-b]pyridine-6-carbonitrile.

What is the SMILES notation for 1-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]pyrazolo[4,5-b]pyridine-6-carbonitrile?

The canonical SMILES for 1-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]pyrazolo[4,5-b]pyridine-6-carbonitrile is C=C(CCC(=O)N1N=CCC1c1cc(F)cc(F)c1)Cn1ncc2ncc(C#N)cc21.

What is the InChIKey of 1-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]pyrazolo[4,5-b]pyridine-6-carbonitrile?

The InChIKey is VAPDGZMLRZZKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O/c1-14(13-29-21-6-15(10-25)11-26-19(21)12-28-29)2-3-22(31)30-20(4-5-27-30)16-7-17(23)9-18(24)8-16/h5-9,11-12,20H,1-4,13H2.

What are the key properties of 1-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]pyrazolo[4,5-b]pyridine-6-carbonitrile?

1-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]pyrazolo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 420.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]pyrazolo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 156714811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).