[(3R)-5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-methyl-1,3-thiazol-4-yl)methanone

C20H16FN3O2S — CID 40622341

About [(3R)-5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-methyl-1,3-thiazol-4-yl)methanone

[(3R)-5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 40622341) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is [(3R)-5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
• PubChem CID: 40622341
• Molecular Formula: C20H16FN3O2S
• Molecular Weight: 381.43 g/mol
• Exact Mass: 381.09
• IUPAC Name: [(3R)-5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
• SMILES: Cc1scnc1C(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccccc1O
• InChI: InChI=1S/C20H16FN3O2S/c1-12-19(22-11-27-12)20(26)24-17(15-4-2-3-5-18(15)25)10-16(23-24)13-6-8-14(21)9-7-13/h2-9,11,17,25H,10H2,1H3/t17-/m1/s1
• InChIKey: GCPGEMZXQFXZRO-QGZVFWFLSA-N
• XLogP: 4.29
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.43
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-methyl-1,3-thiazol-4-yl)methanone?

The IUPAC name of [(3R)-5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-methyl-1,3-thiazol-4-yl)methanone (CID 40622341) is [(3R)-5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-methyl-1,3-thiazol-4-yl)methanone.

What is the SMILES notation for [(3R)-5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-methyl-1,3-thiazol-4-yl)methanone?

The canonical SMILES for [(3R)-5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-methyl-1,3-thiazol-4-yl)methanone is Cc1scnc1C(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccccc1O.

What is the InChIKey of [(3R)-5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-methyl-1,3-thiazol-4-yl)methanone?

The InChIKey is GCPGEMZXQFXZRO-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c1-12-19(22-11-27-12)20(26)24-17(15-4-2-3-5-18(15)25)10-16(23-24)13-6-8-14(21)9-7-13/h2-9,11,17,25H,10H2,1H3/t17-/m1/s1.

What are the key properties of [(3R)-5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-methyl-1,3-thiazol-4-yl)methanone?

[(3R)-5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 381.43 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 40622341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).