bis(5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one);7-fluoro-5-[4-(2-fluoro-4-tributylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid

C89H87F9N12O9Sn — CID 163675786

About bis(5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one);7-fluoro-5-[4-(2-fluoro-4-tributylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid

bis(5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one);7-fluoro-5-[4-(2-fluoro-4-tributylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid (PubChem CID 163675786) has the molecular formula C89H87F9N12O9Sn and a molecular weight of 1758.44 g/mol. Its IUPAC name is bis(5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one);7-fluoro-5-[4-(2-fluoro-4-tributylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid.

Molecular Properties

• Compound Name: bis(5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one);7-fluoro-5-[4-(2-fluoro-4-tributylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid
• PubChem CID: 163675786
• Molecular Formula: C89H87F9N12O9Sn
• Molecular Weight: 1758.44 g/mol
• Exact Mass: 1758.56
• IUPAC Name: bis(5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one);7-fluoro-5-[4-(2-fluoro-4-tributylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid
• SMILES: CCCC[Sn](CCCC)(CCCC)c1ccc(CC(=O)CCn2c(=O)c3cnn(C)c3c3ccc(F)cc32)c(F)c1.Cn1ncc2c(=O)n(CCC(=O)Cc3ccc(F)cc3F)c3cc(F)ccc3c21.Cn1ncc2c(=O)n(CCC(=O)Cc3ccc(F)cc3F)c3cc(F)ccc3c21.Cn1ncc2c(=O)n(CCC(=O)O)c3cc(F)ccc3c21
• InChI: InChI=1S/2C21H16F3N3O2.C21H16F2N3O2.C14H12FN3O3.3C4H9.Sn/c2*1-26-20-16-5-4-14(23)10-19(16)27(21(29)17(20)11-25-26)7-6-15(28)8-12-2-3-13(22)9-18(12)24;1-25-20-16-7-6-14(22)11-19(16)26(21(28)17(20)12-24-25)9-8-15(27)10-13-4-2-3-5-18(13)23;1-17-13-9-3-2-8(15)6-11(9)18(5-4-12(19)20)14(21)10(13)7-16-17;3*1-3-4-2;/h2*2-5,9-11H,6-8H2,1H3;2,4-7,11-12H,8-10H2,1H3;2-3,6-7H,4-5H2,1H3,(H,19,20);3*1,3-4H2,2H3
• InChIKey: JGOMMLNBPKNLRA-UHFFFAOYSA-N
• XLogP: 15.94
• TPSA: 247.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1758.44
LogP ≤ 5	15.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of bis(5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one);7-fluoro-5-[4-(2-fluoro-4-tributylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid?

The IUPAC name of bis(5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one);7-fluoro-5-[4-(2-fluoro-4-tributylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid (CID 163675786) is bis(5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one);7-fluoro-5-[4-(2-fluoro-4-tributylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid.

What is the SMILES notation for bis(5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one);7-fluoro-5-[4-(2-fluoro-4-tributylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid?

The canonical SMILES for bis(5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one);7-fluoro-5-[4-(2-fluoro-4-tributylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid is CCCC[Sn](CCCC)(CCCC)c1ccc(CC(=O)CCn2c(=O)c3cnn(C)c3c3ccc(F)cc32)c(F)c1.Cn1ncc2c(=O)n(CCC(=O)Cc3ccc(F)cc3F)c3cc(F)ccc3c21.Cn1ncc2c(=O)n(CCC(=O)Cc3ccc(F)cc3F)c3cc(F)ccc3c21.Cn1ncc2c(=O)n(CCC(=O)O)c3cc(F)ccc3c21.

What is the InChIKey of bis(5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one);7-fluoro-5-[4-(2-fluoro-4-tributylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid?

The InChIKey is JGOMMLNBPKNLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H16F3N3O2.C21H16F2N3O2.C14H12FN3O3.3C4H9.Sn/c2*1-26-20-16-5-4-14(23)10-19(16)27(21(29)17(20)11-25-26)7-6-15(28)8-12-2-3-13(22)9-18(12)24;1-25-20-16-7-6-14(22)11-19(16)26(21(28)17(20)12-24-25)9-8-15(27)10-13-4-2-3-5-18(13)23;1-17-13-9-3-2-8(15)6-11(9)18(5-4-12(19)20)14(21)10(13)7-16-17;3*1-3-4-2;/h2*2-5,9-11H,6-8H2,1H3;2,4-7,11-12H,8-10H2,1H3;2-3,6-7H,4-5H2,1H3,(H,19,20);3*1,3-4H2,2H3;.

What are the key properties of bis(5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one);7-fluoro-5-[4-(2-fluoro-4-tributylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid?

bis(5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one);7-fluoro-5-[4-(2-fluoro-4-tributylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid has a molecular weight of 1758.44 g/mol, XLogP of 15.94, 28 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one);7-fluoro-5-[4-(2-fluoro-4-tributylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid is sourced from PubChem (CID 163675786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).