1-[5-(2-benzoyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C23H17N3O3S — CID 171355342

About 1-[5-(2-benzoyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

1-[5-(2-benzoyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 171355342) has the molecular formula C23H17N3O3S and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-[5-(2-benzoyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-(2-benzoyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 171355342
• Molecular Formula: C23H17N3O3S
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.10
• IUPAC Name: 1-[5-(2-benzoyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: CC(=O)N1N=C(c2ccc3oc(C(=O)c4ccccc4)nc3c2)CC1c1cccs1
• InChI: InChI=1S/C23H17N3O3S/c1-14(27)26-19(21-8-5-11-30-21)13-17(25-26)16-9-10-20-18(12-16)24-23(29-20)22(28)15-6-3-2-4-7-15/h2-12,19H,13H2,1H3
• InChIKey: QEYCWROFRQYGEV-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 75.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-benzoyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 1-[5-(2-benzoyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 171355342) is 1-[5-(2-benzoyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 1-[5-(2-benzoyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 1-[5-(2-benzoyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc3oc(C(=O)c4ccccc4)nc3c2)CC1c1cccs1.

What is the InChIKey of 1-[5-(2-benzoyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is QEYCWROFRQYGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S/c1-14(27)26-19(21-8-5-11-30-21)13-17(25-26)16-9-10-20-18(12-16)24-23(29-20)22(28)15-6-3-2-4-7-15/h2-12,19H,13H2,1H3.

What are the key properties of 1-[5-(2-benzoyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

1-[5-(2-benzoyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 415.47 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2-benzoyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 171355342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).