1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C26H25N5OS — CID 25339942

About 1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 25339942) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 25339942
• Molecular Formula: C26H25N5OS
• Molecular Weight: 455.59 g/mol
• Exact Mass: 455.18
• IUPAC Name: 1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: CC(C)c1nc(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)n[nH]1
• InChI: InChI=1S/C26H25N5OS/c1-17(2)25-27-26(29-28-25)33-16-24(32)31-23(19-9-4-3-5-10-19)15-22(30-31)21-13-12-18-8-6-7-11-20(18)14-21/h3-14,17,23H,15-16H2,1-2H3,(H,27,28,29)/t23-/m0/s1
• InChIKey: FBFJHBHUEGAQLK-QHCPKHFHSA-N
• XLogP: 5.55
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.59
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 25339942) is 1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC(C)c1nc(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)n[nH]1.

What is the InChIKey of 1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is FBFJHBHUEGAQLK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-17(2)25-27-26(29-28-25)33-16-24(32)31-23(19-9-4-3-5-10-19)15-22(30-31)21-13-12-18-8-6-7-11-20(18)14-21/h3-14,17,23H,15-16H2,1-2H3,(H,27,28,29)/t23-/m0/s1.

What are the key properties of 1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 455.59 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 25339942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).