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

C27H21ClF2N4O2S — CID 98189859

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

2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 98189859) has the molecular formula C27H21ClF2N4O2S and a molecular weight of 539.01 g/mol. Its IUPAC name is 2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-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-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
• PubChem CID: 98189859
• Molecular Formula: C27H21ClF2N4O2S
• Molecular Weight: 539.01 g/mol
• Exact Mass: 538.10
• IUPAC Name: 2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1F
• InChI: InChI=1S/C27H21ClF2N4O2S/c1-15-5-10-20(12-21(15)30)31-25(35)14-24-26(36)32-27(37-24)34-23(17-3-2-4-18(28)11-17)13-22(33-34)16-6-8-19(29)9-7-16/h2-12,23-24H,13-14H2,1H3,(H,31,35)/t23-,24+/m0/s1
• InChIKey: MIIOEIUEMQKQSP-BJKOFHAPSA-N
• XLogP: 6.10
• TPSA: 74.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.01
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-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-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide (CID 98189859) is 2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-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-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-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-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1F.

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

The InChIKey is MIIOEIUEMQKQSP-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H21ClF2N4O2S/c1-15-5-10-20(12-21(15)30)31-25(35)14-24-26(36)32-27(37-24)34-23(17-3-2-4-18(28)11-17)13-22(33-34)16-6-8-19(29)9-7-16/h2-12,23-24H,13-14H2,1H3,(H,31,35)/t23-,24+/m0/s1.

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

2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 539.01 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 98189859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).