2-[(5R)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide

C28H24ClFN4O3S — CID 98189960

About 2-[(5R)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide

2-[(5R)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 98189960) has the molecular formula C28H24ClFN4O3S and a molecular weight of 551.04 g/mol. Its IUPAC name is 2-[(5R)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5R)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
• PubChem CID: 98189960
• Molecular Formula: C28H24ClFN4O3S
• Molecular Weight: 551.04 g/mol
• Exact Mass: 550.12
• IUPAC Name: 2-[(5R)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
• SMILES: COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1
• InChI: InChI=1S/C28H24ClFN4O3S/c1-16-3-10-20(13-22(16)30)31-26(35)15-25-27(36)32-28(38-25)34-24(18-4-8-19(29)9-5-18)14-23(33-34)17-6-11-21(37-2)12-7-17/h3-13,24-25H,14-15H2,1-2H3,(H,31,35)/t24-,25-/m1/s1
• InChIKey: IXWXAZAVYZPXAB-JWQCQUIFSA-N
• XLogP: 5.97
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.04
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide?

The IUPAC name of 2-[(5R)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide (CID 98189960) is 2-[(5R)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide.

What is the SMILES notation for 2-[(5R)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide?

The canonical SMILES for 2-[(5R)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide is COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1.

What is the InChIKey of 2-[(5R)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide?

The InChIKey is IXWXAZAVYZPXAB-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H24ClFN4O3S/c1-16-3-10-20(13-22(16)30)31-26(35)15-25-27(36)32-28(38-25)34-24(18-4-8-19(29)9-5-18)14-23(33-34)17-6-11-21(37-2)12-7-17/h3-13,24-25H,14-15H2,1-2H3,(H,31,35)/t24-,25-/m1/s1.

What are the key properties of 2-[(5R)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide?

2-[(5R)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 551.04 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 98189960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).