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

C20H20ClN5O2S — CID 4819267

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

1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 4819267) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 4819267
• Molecular Formula: C20H20ClN5O2S
• Molecular Weight: 429.93 g/mol
• Exact Mass: 429.10
• IUPAC Name: 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: CC(C)n1cnnc1SCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1
• InChI: InChI=1S/C20H20ClN5O2S/c1-13(2)25-12-22-23-20(25)29-11-19(27)26-17(18-4-3-9-28-18)10-16(24-26)14-5-7-15(21)8-6-14/h3-9,12-13,17H,10-11H2,1-2H3
• InChIKey: JSNVSDDTDMRVDU-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 76.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.93
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 4819267) is 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

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

The canonical SMILES for 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC(C)n1cnnc1SCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1.

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

The InChIKey is JSNVSDDTDMRVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2S/c1-13(2)25-12-22-23-20(25)29-11-19(27)26-17(18-4-3-9-28-18)10-16(24-26)14-5-7-15(21)8-6-14/h3-9,12-13,17H,10-11H2,1-2H3.

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

1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 429.93 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 4819267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).