4-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one

C22H16ClN3OS — CID 66488121

About 4-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one

4-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one (PubChem CID 66488121) has the molecular formula C22H16ClN3OS and a molecular weight of 405.91 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 4-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one
• PubChem CID: 66488121
• Molecular Formula: C22H16ClN3OS
• Molecular Weight: 405.91 g/mol
• Exact Mass: 405.07
• IUPAC Name: 4-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one
• SMILES: O=C1N=C(N2N=C(c3ccc4ccccc4c3)CC2c2ccc(Cl)cc2)CS1
• InChI: InChI=1S/C22H16ClN3OS/c23-18-9-7-15(8-10-18)20-12-19(25-26(20)21-13-28-22(27)24-21)17-6-5-14-3-1-2-4-16(14)11-17/h1-11,20H,12-13H2
• InChIKey: SIIZRLFVRMVZLB-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 45.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.91
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one?

The IUPAC name of 4-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one (CID 66488121) is 4-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one.

What is the SMILES notation for 4-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one?

The canonical SMILES for 4-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one is O=C1N=C(N2N=C(c3ccc4ccccc4c3)CC2c2ccc(Cl)cc2)CS1.

What is the InChIKey of 4-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one?

The InChIKey is SIIZRLFVRMVZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3OS/c23-18-9-7-15(8-10-18)20-12-19(25-26(20)21-13-28-22(27)24-21)17-6-5-14-3-1-2-4-16(14)11-17/h1-11,20H,12-13H2.

What are the key properties of 4-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one?

4-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one has a molecular weight of 405.91 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one is sourced from PubChem (CID 66488121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).