2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one

C₃₁H₂₉FN₄O₅ — CID 155925584

About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one (PubChem CID 155925584) has the molecular formula C₃₁H₂₉FN₄O₅ and a molecular weight of 556.59 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one
• PubChem CID: 155925584
• Molecular Formula: C₃₁H₂₉FN₄O₅
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.21
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one
• SMILES: O=C(c1c(O)cc(O)cc1O)C1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
• InChI: InChI=1S/C31H29FN4O5/c32-20-12-5-17(6-13-20)7-14-22-28(35-36(30(22)41)31-33-23-3-1-2-4-24(23)34-31)18-8-10-19(11-9-18)29(40)27-25(38)15-21(37)16-26(27)39/h1-6,12-13,15-16,18-19,35,37-39H,7-11,14H2,(H,33,34)
• InChIKey: MIONJHAYMJLPON-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 144.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one (CID 155925584) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one is O=C(c1c(O)cc(O)cc1O)C1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one?

The InChIKey is MIONJHAYMJLPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O5/c32-20-12-5-17(6-13-20)7-14-22-28(35-36(30(22)41)31-33-23-3-1-2-4-24(23)34-31)18-8-10-19(11-9-18)29(40)27-25(38)15-21(37)16-26(27)39/h1-6,12-13,15-16,18-19,35,37-39H,7-11,14H2,(H,33,34).

What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one?

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one has a molecular weight of 556.59 g/mol, XLogP of 5.24, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one is sourced from PubChem (CID 155925584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155925584 — identifiers, structure, computed properties (public domain)

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