bis(4-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]-4-oxobutanoic acid);4-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;4-[5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;bis(4-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]-4-oxobutanoic acid)

C90H75Cl8F7N18O24 — CID 158234838

About bis(4-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]-4-oxobutanoic acid);4-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;4-[5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;bis(4-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]-4-oxobutanoic acid)

bis(4-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]-4-oxobutanoic acid);4-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;4-[5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;bis(4-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]-4-oxobutanoic acid) (PubChem CID 158234838) has the molecular formula C90H75Cl8F7N18O24 and a molecular weight of 2209.30 g/mol. Its IUPAC name is bis(4-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]-4-oxobutanoic acid);4-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;4-[5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;bis(4-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]-4-oxobutanoic acid).

Molecular Properties

• Compound Name: bis(4-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]-4-oxobutanoic acid);4-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;4-[5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;bis(4-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]-4-oxobutanoic acid)
• PubChem CID: 158234838
• Molecular Formula: C90H75Cl8F7N18O24
• Molecular Weight: 2209.30 g/mol
• Exact Mass: 2204.26
• IUPAC Name: bis(4-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]-4-oxobutanoic acid);4-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;4-[5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;bis(4-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]-4-oxobutanoic acid)
• SMILES: Cc1ccc(NC(=O)c2cc(Cl)n(C(=O)CCC(=O)O)n2)c(F)c1.Cc1ccc(NC(=O)c2cc(F)n(C(=O)CCC(=O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cc(F)n(C(=O)CCC(=O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)c(Cl)c2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)c(Cl)c2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)c(Cl)c2F)c(F)c1
• InChI: InChI=1S/2C15H12Cl2FN3O4.C15H12ClF2N3O4.3C15H13ClFN3O4/c2*1-7-2-3-9(8(16)6-7)19-15(25)13-12(18)14(17)21(20-13)10(22)4-5-11(23)24;1-7-2-3-9(8(17)6-7)19-15(25)13-12(18)14(16)21(20-13)10(22)4-5-11(23)24;1-8-2-3-10(9(17)6-8)18-15(24)11-7-12(16)20(19-11)13(21)4-5-14(22)23;2*1-8-2-3-10(9(16)6-8)18-15(24)11-7-12(17)20(19-11)13(21)4-5-14(22)23/h3*2-3,6H,4-5H2,1H3,(H,19,25)(H,23,24);3*2-3,6-7H,4-5H2,1H3,(H,18,24)(H,22,23)
• InChIKey: GEVIFGDQBULGTL-UHFFFAOYSA-N
• XLogP: 17.89
• TPSA: 607.74 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2209.30
LogP ≤ 5	17.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of bis(4-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]-4-oxobutanoic acid);4-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;4-[5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;bis(4-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]-4-oxobutanoic acid)?

The IUPAC name of bis(4-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]-4-oxobutanoic acid);4-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;4-[5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;bis(4-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]-4-oxobutanoic acid) (CID 158234838) is bis(4-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]-4-oxobutanoic acid);4-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;4-[5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;bis(4-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]-4-oxobutanoic acid).

What is the SMILES notation for bis(4-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]-4-oxobutanoic acid);4-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;4-[5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;bis(4-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]-4-oxobutanoic acid)?

The canonical SMILES for bis(4-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]-4-oxobutanoic acid);4-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;4-[5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;bis(4-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]-4-oxobutanoic acid) is Cc1ccc(NC(=O)c2cc(Cl)n(C(=O)CCC(=O)O)n2)c(F)c1.Cc1ccc(NC(=O)c2cc(F)n(C(=O)CCC(=O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cc(F)n(C(=O)CCC(=O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)c(Cl)c2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)c(Cl)c2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)c(Cl)c2F)c(F)c1.

What is the InChIKey of bis(4-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]-4-oxobutanoic acid);4-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;4-[5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;bis(4-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]-4-oxobutanoic acid)?

The InChIKey is GEVIFGDQBULGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H12Cl2FN3O4.C15H12ClF2N3O4.3C15H13ClFN3O4/c2*1-7-2-3-9(8(16)6-7)19-15(25)13-12(18)14(17)21(20-13)10(22)4-5-11(23)24;1-7-2-3-9(8(17)6-7)19-15(25)13-12(18)14(16)21(20-13)10(22)4-5-11(23)24;1-8-2-3-10(9(17)6-8)18-15(24)11-7-12(16)20(19-11)13(21)4-5-14(22)23;2*1-8-2-3-10(9(16)6-8)18-15(24)11-7-12(17)20(19-11)13(21)4-5-14(22)23/h3*2-3,6H,4-5H2,1H3,(H,19,25)(H,23,24);3*2-3,6-7H,4-5H2,1H3,(H,18,24)(H,22,23).

What are the key properties of bis(4-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]-4-oxobutanoic acid);4-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;4-[5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;bis(4-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]-4-oxobutanoic acid)?

bis(4-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]-4-oxobutanoic acid);4-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;4-[5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;bis(4-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]-4-oxobutanoic acid) has a molecular weight of 2209.30 g/mol, XLogP of 17.89, 30 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]-4-oxobutanoic acid);4-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;4-[5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;bis(4-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]-4-oxobutanoic acid) is sourced from PubChem (CID 158234838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).