[4-[1-[4-(3-chloro-1H-pyrazolo[1,5-a]benzimidazol-2-yl)anilino]-1-oxopropan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;[3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl] benzenesulfinate

C61H56ClN9O9S2 — CID 54282928

About [4-[1-[4-(3-chloro-1H-pyrazolo[1,5-a]benzimidazol-2-yl)anilino]-1-oxopropan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;[3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl] benzenesulfinate

[4-[1-[4-(3-chloro-1H-pyrazolo[1,5-a]benzimidazol-2-yl)anilino]-1-oxopropan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;[3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl] benzenesulfinate (PubChem CID 54282928) has the molecular formula C61H56ClN9O9S2 and a molecular weight of 1158.76 g/mol. Its IUPAC name is [4-[1-[4-(3-chloro-1H-pyrazolo[1,5-a]benzimidazol-2-yl)anilino]-1-oxopropan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;[3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl] benzenesulfinate.

Molecular Properties

• Compound Name: [4-[1-[4-(3-chloro-1H-pyrazolo[1,5-a]benzimidazol-2-yl)anilino]-1-oxopropan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;[3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl] benzenesulfinate
• PubChem CID: 54282928
• Molecular Formula: C61H56ClN9O9S2
• Molecular Weight: 1158.76 g/mol
• Exact Mass: 1157.33
• IUPAC Name: [4-[1-[4-(3-chloro-1H-pyrazolo[1,5-a]benzimidazol-2-yl)anilino]-1-oxopropan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;[3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl] benzenesulfinate
• SMILES: CC(Oc1ccc(OS(=O)c2ccc(O)cc2)cc1)C(=O)Nc1ccc(-c2[nH]n3c(nc4ccccc43)c2Cl)cc1.CCC(Oc1ccc(C)cc1C)C(=O)Nc1c(C)cc(C)c(-c2nnc3cc(OS(=O)c4ccccc4)[nH]n23)c1C
• InChI: InChI=1S/C31H33N5O4S.C30H23ClN4O5S/c1-7-24(39-25-14-13-18(2)15-19(25)3)31(37)32-29-21(5)16-20(4)28(22(29)6)30-34-33-26-17-27(35-36(26)30)40-41(38)23-11-9-8-10-12-23;1-18(39-22-12-14-23(15-13-22)40-41(38)24-16-10-21(36)11-17-24)30(37)32-20-8-6-19(7-9-20)28-27(31)29-33-25-4-2-3-5-26(25)35(29)34-28/h8-17,24,35H,7H2,1-6H3,(H,32,37);2-18,34,36H,1H3,(H,32,37)
• InChIKey: KGCYXWPYKLRESG-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 228.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.76
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(3-chloro-1H-pyrazolo[1,5-a]benzimidazol-2-yl)anilino]-1-oxopropan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;[3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl] benzenesulfinate?

The IUPAC name of [4-[1-[4-(3-chloro-1H-pyrazolo[1,5-a]benzimidazol-2-yl)anilino]-1-oxopropan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;[3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl] benzenesulfinate (CID 54282928) is [4-[1-[4-(3-chloro-1H-pyrazolo[1,5-a]benzimidazol-2-yl)anilino]-1-oxopropan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;[3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl] benzenesulfinate.

What is the SMILES notation for [4-[1-[4-(3-chloro-1H-pyrazolo[1,5-a]benzimidazol-2-yl)anilino]-1-oxopropan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;[3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl] benzenesulfinate?

The canonical SMILES for [4-[1-[4-(3-chloro-1H-pyrazolo[1,5-a]benzimidazol-2-yl)anilino]-1-oxopropan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;[3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl] benzenesulfinate is CC(Oc1ccc(OS(=O)c2ccc(O)cc2)cc1)C(=O)Nc1ccc(-c2[nH]n3c(nc4ccccc43)c2Cl)cc1.CCC(Oc1ccc(C)cc1C)C(=O)Nc1c(C)cc(C)c(-c2nnc3cc(OS(=O)c4ccccc4)[nH]n23)c1C.

What is the InChIKey of [4-[1-[4-(3-chloro-1H-pyrazolo[1,5-a]benzimidazol-2-yl)anilino]-1-oxopropan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;[3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl] benzenesulfinate?

The InChIKey is KGCYXWPYKLRESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4S.C30H23ClN4O5S/c1-7-24(39-25-14-13-18(2)15-19(25)3)31(37)32-29-21(5)16-20(4)28(22(29)6)30-34-33-26-17-27(35-36(26)30)40-41(38)23-11-9-8-10-12-23;1-18(39-22-12-14-23(15-13-22)40-41(38)24-16-10-21(36)11-17-24)30(37)32-20-8-6-19(7-9-20)28-27(31)29-33-25-4-2-3-5-26(25)35(29)34-28/h8-17,24,35H,7H2,1-6H3,(H,32,37);2-18,34,36H,1H3,(H,32,37).

What are the key properties of [4-[1-[4-(3-chloro-1H-pyrazolo[1,5-a]benzimidazol-2-yl)anilino]-1-oxopropan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;[3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl] benzenesulfinate?

[4-[1-[4-(3-chloro-1H-pyrazolo[1,5-a]benzimidazol-2-yl)anilino]-1-oxopropan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;[3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl] benzenesulfinate has a molecular weight of 1158.76 g/mol, XLogP of 12.51, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[4-(3-chloro-1H-pyrazolo[1,5-a]benzimidazol-2-yl)anilino]-1-oxopropan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;[3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl] benzenesulfinate is sourced from PubChem (CID 54282928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).