1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone

C19H16ClN3O2S2 — CID 3531835

About 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone

1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone (PubChem CID 3531835) has the molecular formula C19H16ClN3O2S2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• PubChem CID: 3531835
• Molecular Formula: C19H16ClN3O2S2
• Molecular Weight: 417.94 g/mol
• Exact Mass: 417.04
• IUPAC Name: 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• SMILES: Cc1csc(SCC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)n1
• InChI: InChI=1S/C19H16ClN3O2S2/c1-12-10-26-19(21-12)27-11-18(24)23-16(17-3-2-8-25-17)9-15(22-23)13-4-6-14(20)7-5-13/h2-8,10,16H,9,11H2,1H3
• InChIKey: COXRKAYIWKSADF-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 58.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.94
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?

The IUPAC name of 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone (CID 3531835) is 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone is Cc1csc(SCC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)n1.

What is the InChIKey of 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?

The InChIKey is COXRKAYIWKSADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S2/c1-12-10-26-19(21-12)27-11-18(24)23-16(17-3-2-8-25-17)9-15(22-23)13-4-6-14(20)7-5-13/h2-8,10,16H,9,11H2,1H3.

What are the key properties of 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?

1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone has a molecular weight of 417.94 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 3531835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).