1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone

C23H19ClN4O2S — CID 25420039

About 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone

1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 25420039) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
• PubChem CID: 25420039
• Molecular Formula: C23H19ClN4O2S
• Molecular Weight: 450.95 g/mol
• Exact Mass: 450.09
• IUPAC Name: 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
• SMILES: Cc1ccc2nc(SCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)[nH]c2c1
• InChI: InChI=1S/C23H19ClN4O2S/c1-14-4-9-17-19(11-14)26-23(25-17)31-13-22(29)28-20(21-3-2-10-30-21)12-18(27-28)15-5-7-16(24)8-6-15/h2-11,20H,12-13H2,1H3,(H,25,26)/t20-/m0/s1
• InChIKey: UMTQQNFRHWZIDO-FQEVSTJZSA-N
• XLogP: 5.59
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.95
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?

The IUPAC name of 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone (CID 25420039) is 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone is Cc1ccc2nc(SCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)[nH]c2c1.

What is the InChIKey of 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?

The InChIKey is UMTQQNFRHWZIDO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-14-4-9-17-19(11-14)26-23(25-17)31-13-22(29)28-20(21-3-2-10-30-21)12-18(27-28)15-5-7-16(24)8-6-15/h2-11,20H,12-13H2,1H3,(H,25,26)/t20-/m0/s1.

What are the key properties of 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?

1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 450.95 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 25420039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).