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

C24H17FN4O2S — CID 54580519

IUPAC[3-(5-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
SMILESO=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)CC1c1cc(F)ccc1O
InChIInChI=1S/C24H17FN4O2S/c25-16-6-7-21(30)17(12-16)20-13-19(15-4-3-10-26-14-15)28-29(20)24(31)23-9-8-22(32-23)18-5-1-2-11-27-18/h1-12,14,20,30H,13H2
InChIKeyUEKKBQYUBLZVCB-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.04
Rot. Bonds4

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

[3-(5-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone (PubChem CID 54580519) has the molecular formula C24H17FN4O2S and a molecular weight of 444.49 g/mol. Its IUPAC name is [3-(5-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-(5-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
PubChem CID54580519
Molecular FormulaC24H17FN4O2S
Molecular Weight444.49 g/mol
Exact Mass444.11
IUPAC Name[3-(5-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
SMILESO=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)CC1c1cc(F)ccc1O
InChIInChI=1S/C24H17FN4O2S/c25-16-6-7-21(30)17(12-16)20-13-19(15-4-3-10-26-14-15)28-29(20)24(31)23-9-8-22(32-23)18-5-1-2-11-27-18/h1-12,14,20,30H,13H2
InChIKeyUEKKBQYUBLZVCB-UHFFFAOYSA-N
XLogP5.04
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(5-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
The IUPAC name of [3-(5-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone (CID 54580519) is [3-(5-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-(5-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
The canonical SMILES for [3-(5-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)CC1c1cc(F)ccc1O.
What is the InChIKey of [3-(5-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
The InChIKey is UEKKBQYUBLZVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O2S/c25-16-6-7-21(30)17(12-16)20-13-19(15-4-3-10-26-14-15)28-29(20)24(31)23-9-8-22(32-23)18-5-1-2-11-27-18/h1-12,14,20,30H,13H2.
What are the key properties of [3-(5-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
[3-(5-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-(5-fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone is sourced from PubChem (CID 54580519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).