2-[1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-5-oxo-1,2,4-triazol-4-yl]acetamide

C27H24Cl2N6O2 — CID 156847600

About 2-[1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-5-oxo-1,2,4-triazol-4-yl]acetamide

2-[1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-5-oxo-1,2,4-triazol-4-yl]acetamide (PubChem CID 156847600) has the molecular formula C27H24Cl2N6O2 and a molecular weight of 535.44 g/mol. Its IUPAC name is 2-[1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-5-oxo-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-5-oxo-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 156847600
• Molecular Formula: C27H24Cl2N6O2
• Molecular Weight: 535.44 g/mol
• Exact Mass: 534.13
• IUPAC Name: 2-[1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-5-oxo-1,2,4-triazol-4-yl]acetamide
• SMILES: C[C@@H](c1ccc(Cl)cc1)n1nc(N2C[C@@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)n(CC(N)=O)c1=O
• InChI: InChI=1S/C27H24Cl2N6O2/c1-17(18-7-11-21(28)12-8-18)35-27(37)33(16-24(30)36)26(32-35)34-15-23(19-5-3-2-4-6-19)25(31-34)20-9-13-22(29)14-10-20/h2-14,17,23H,15-16H2,1H3,(H2,30,36)/t17-,23-/m0/s1
• InChIKey: GRXZVTVIWCGFOX-SBUREZEXSA-N
• XLogP: 4.45
• TPSA: 98.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.44
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-5-oxo-1,2,4-triazol-4-yl]acetamide?

The IUPAC name of 2-[1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-5-oxo-1,2,4-triazol-4-yl]acetamide (CID 156847600) is 2-[1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-5-oxo-1,2,4-triazol-4-yl]acetamide.

What is the SMILES notation for 2-[1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-5-oxo-1,2,4-triazol-4-yl]acetamide?

The canonical SMILES for 2-[1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-5-oxo-1,2,4-triazol-4-yl]acetamide is C[C@@H](c1ccc(Cl)cc1)n1nc(N2C[C@@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)n(CC(N)=O)c1=O.

What is the InChIKey of 2-[1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-5-oxo-1,2,4-triazol-4-yl]acetamide?

The InChIKey is GRXZVTVIWCGFOX-SBUREZEXSA-N. The full InChI is InChI=1S/C27H24Cl2N6O2/c1-17(18-7-11-21(28)12-8-18)35-27(37)33(16-24(30)36)26(32-35)34-15-23(19-5-3-2-4-6-19)25(31-34)20-9-13-22(29)14-10-20/h2-14,17,23H,15-16H2,1H3,(H2,30,36)/t17-,23-/m0/s1.

What are the key properties of 2-[1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-5-oxo-1,2,4-triazol-4-yl]acetamide?

2-[1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-5-oxo-1,2,4-triazol-4-yl]acetamide has a molecular weight of 535.44 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-5-oxo-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 156847600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).