[3-(3-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone

C24H17FN4O2S — CID 54587401

About [3-(3-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone

[3-(3-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone (PubChem CID 54587401) has the molecular formula C24H17FN4O2S and a molecular weight of 444.49 g/mol. Its IUPAC name is [3-(3-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone.

Molecular Properties

• Compound Name: [3-(3-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
• PubChem CID: 54587401
• Molecular Formula: C24H17FN4O2S
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.11
• IUPAC Name: [3-(3-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
• SMILES: O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)CC1c1cccc(F)c1O
• InChI: InChI=1S/C24H17FN4O2S/c25-17-7-3-6-16(23(17)30)20-13-19(15-5-4-11-26-14-15)28-29(20)24(31)22-10-9-21(32-22)18-8-1-2-12-27-18/h1-12,14,20,30H,13H2
• InChIKey: SIUQZYNLSGJJCF-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 78.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?

The IUPAC name of [3-(3-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone (CID 54587401) is [3-(3-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone.

What is the SMILES notation for [3-(3-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?

The canonical SMILES for [3-(3-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone is O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)CC1c1cccc(F)c1O.

What is the InChIKey of [3-(3-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?

The InChIKey is SIUQZYNLSGJJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O2S/c25-17-7-3-6-16(23(17)30)20-13-19(15-5-4-11-26-14-15)28-29(20)24(31)22-10-9-21(32-22)18-8-1-2-12-27-18/h1-12,14,20,30H,13H2.

What are the key properties of [3-(3-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?

[3-(3-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone has a molecular weight of 444.49 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone is sourced from PubChem (CID 54587401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).