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

C18H16ClN5O2S — CID 2414769

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

1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2414769) has the molecular formula C18H16ClN5O2S and a molecular weight of 401.88 g/mol. Its IUPAC name is 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 2414769
• Molecular Formula: C18H16ClN5O2S
• Molecular Weight: 401.88 g/mol
• Exact Mass: 401.07
• IUPAC Name: 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: Cn1cnnc1SCC(=O)N1NC(c2ccc(Cl)cc2)=C[C@@H]1c1ccco1
• InChI: InChI=1S/C18H16ClN5O2S/c1-23-11-20-21-18(23)27-10-17(25)24-15(16-3-2-8-26-16)9-14(22-24)12-4-6-13(19)7-5-12/h2-9,11,15,22H,10H2,1H3/t15-/m1/s1
• InChIKey: JGHVDFVJWPVOSE-OAHLLOKOSA-N
• XLogP: 3.28
• TPSA: 76.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.88
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2414769) is 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

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

The canonical SMILES for 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1cnnc1SCC(=O)N1NC(c2ccc(Cl)cc2)=C[C@@H]1c1ccco1.

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

The InChIKey is JGHVDFVJWPVOSE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H16ClN5O2S/c1-23-11-20-21-18(23)27-10-17(25)24-15(16-3-2-8-26-16)9-14(22-24)12-4-6-13(19)7-5-12/h2-9,11,15,22H,10H2,1H3/t15-/m1/s1.

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

1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 401.88 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2414769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).