2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C23H19N3O3S — CID 7464928

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 7464928) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 7464928
• Molecular Formula: C23H19N3O3S
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.11
• IUPAC Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: Cc1ccc(C2=NN(C(=O)CSc3nc4ccccc4o3)[C@H](c3ccco3)C2)cc1
• InChI: InChI=1S/C23H19N3O3S/c1-15-8-10-16(11-9-15)18-13-19(21-7-4-12-28-21)26(25-18)22(27)14-30-23-24-17-5-2-3-6-20(17)29-23/h2-12,19H,13-14H2,1H3/t19-/m0/s1
• InChIKey: CKPYBXPIUZPYQJ-IBGZPJMESA-N
• XLogP: 5.20
• TPSA: 71.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 7464928) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C2=NN(C(=O)CSc3nc4ccccc4o3)[C@H](c3ccco3)C2)cc1.

What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is CKPYBXPIUZPYQJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-15-8-10-16(11-9-15)18-13-19(21-7-4-12-28-21)26(25-18)22(27)14-30-23-24-17-5-2-3-6-20(17)29-23/h2-12,19H,13-14H2,1H3/t19-/m0/s1.

What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 417.49 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 7464928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).