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

C74H72F8IN11O7Sn2 — CID 163776637

IUPAC5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;7-fluoro-5-[4-(2-fluoro-4-trimethylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;2-fluoro-4-iodoaniline;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;2-fluoro-4-trimethylstannylaniline
SMILESC[Sn](C)(C)c1ccc(N)c(F)c1.Cn1ncc2c(=O)n(CCC(=O)Cc3ccc(F)cc3F)c3cc(F)ccc3c21.Cn1ncc2c(=O)n(CCC(=O)Cc3ccc([Sn](C)(C)C)cc3F)c3cc(F)ccc3c21.Cn1ncc2c(=O)n(CCC(=O)O)c3cc(F)ccc3c21.Nc1ccc(I)cc1F
InChIInChI=1S/C21H16F3N3O2.C21H16F2N3O2.C14H12FN3O3.C6H5FIN.C6H5FN.6CH3.2Sn/c1-26-20-16-5-4-14(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;7-5-3-4(8)1-2-6(5)9;7-5-3-1-2-4-6(5)8;;;;;;;;/h2-5,9-11H,6-8H2,1H3;2,4-7,11-12H,8-10H2,1H3;2-3,6-7H,4-5H2,1H3,(H,19,20);1-3H,9H2;2-4H,8H2;6*1H3;;
InChIKeyMLAWIYMEGBQDPH-UHFFFAOYSA-N
MW1743.77 g/mol
LogP12.89
Rot. Bonds15

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

5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;7-fluoro-5-[4-(2-fluoro-4-trimethylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;2-fluoro-4-iodoaniline;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;2-fluoro-4-trimethylstannylaniline (PubChem CID 163776637) has the molecular formula C74H72F8IN11O7Sn2 and a molecular weight of 1743.77 g/mol. Its IUPAC name is 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;7-fluoro-5-[4-(2-fluoro-4-trimethylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;2-fluoro-4-iodoaniline;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;2-fluoro-4-trimethylstannylaniline.

Molecular Properties

Compound Name5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;7-fluoro-5-[4-(2-fluoro-4-trimethylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;2-fluoro-4-iodoaniline;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;2-fluoro-4-trimethylstannylaniline
PubChem CID163776637
Molecular FormulaC74H72F8IN11O7Sn2
Molecular Weight1743.77 g/mol
Exact Mass1745.26
IUPAC Name5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;7-fluoro-5-[4-(2-fluoro-4-trimethylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;2-fluoro-4-iodoaniline;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;2-fluoro-4-trimethylstannylaniline
SMILESC[Sn](C)(C)c1ccc(N)c(F)c1.Cn1ncc2c(=O)n(CCC(=O)Cc3ccc(F)cc3F)c3cc(F)ccc3c21.Cn1ncc2c(=O)n(CCC(=O)Cc3ccc([Sn](C)(C)C)cc3F)c3cc(F)ccc3c21.Cn1ncc2c(=O)n(CCC(=O)O)c3cc(F)ccc3c21.Nc1ccc(I)cc1F
InChIInChI=1S/C21H16F3N3O2.C21H16F2N3O2.C14H12FN3O3.C6H5FIN.C6H5FN.6CH3.2Sn/c1-26-20-16-5-4-14(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;7-5-3-4(8)1-2-6(5)9;7-5-3-1-2-4-6(5)8;;;;;;;;/h2-5,9-11H,6-8H2,1H3;2,4-7,11-12H,8-10H2,1H3;2-3,6-7H,4-5H2,1H3,(H,19,20);1-3H,9H2;2-4H,8H2;6*1H3;;
InChIKeyMLAWIYMEGBQDPH-UHFFFAOYSA-N
XLogP12.89
TPSA242.94 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001743.77
LogP ≤ 512.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;7-fluoro-5-[4-(2-fluoro-4-trimethylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;2-fluoro-4-iodoaniline;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;2-fluoro-4-trimethylstannylaniline with MolForge

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Related Compounds

5-(2-aminoethyl)-1H-pyrazolo[4,5-c]quinolin-4-one;2-fluoro-N-[3-(3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propyl]benzamide;3-fluoro-N-[3-(3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propyl]benzamide;4-fluoro-N-[3-(3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propyl]benzamide
CID 159678174
(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-3-[2-(3,4-difluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)
CID 161073533
2,4-difluoro-3,5-diiodoaniline;2,4-difluoro-1,3-diiodo-5-nitrobenzene;5-[4-(2,4-difluoro-3,5-diiodophenyl)-3-oxobutyl]-7-fluoro-8-iodo-1-methylpyrazolo[4,5-c]quinolin-4-one;2,4-difluoro-1-nitrobenzene;3-(7-fluoro-8-iodo-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;7-fluoro-8-iodo-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;7-fluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one
CID 163552762
5-[4-(2,4-Difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;[3-fluoro-4-[4-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)-2-oxobutyl]phenyl]boronic acid;7-fluoro-5-[4-[2-fluoro-4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-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;trifluoroborane;fluoride
CID 163625336
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
benzyl 2,3,3-trideuterioprop-2-enoate;deuterio 2,3,3-trideuterioprop-2-enoate;7-fluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;7-fluoro-1-methyl-5-[1,1,2-trideuterio-4-(2,4-difluorophenyl)-3-oxobutyl]pyrazolo[4,5-c]quinolin-4-one;2,3,3-trideuterio-3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid
CID 163780700
2-bromo-4,5-difluoroaniline;3-(7,8-difluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;7,8-difluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;4,5-difluoro-2-(2-methylpyrazol-3-yl)aniline;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7,8-difluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 163792357
1-benzyl-5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoropyrazolo[4,5-c]quinolin-4-one;1-benzyl-5-(4-fluoro-2-nitrophenyl)pyrazole;3-(1-benzyl-7-fluoro-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;1-benzyl-7-fluoro-5H-pyrazolo[4,5-c]quinolin-4-one;2-(2-benzylpyrazol-3-yl)-5-fluoroaniline;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1H-pyrazolo[4,5-c]quinolin-4-one;(E)-3-(dimethylamino)-1-(4-fluoro-2-nitrophenyl)prop-2-en-1-one
CID 164014944
5-[4-(2,4-Difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-2-methylpyrazolo[4,3-c]quinolin-4-one
CID 164054170
7-bromo-5-[4-(2,4-difluorophenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;5-bromo-2-iodoaniline;3-(7-bromo-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;7-bromo-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;5-bromo-2-(2-methylpyrazol-3-yl)aniline;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-1-methyl-7-trimethylstannylpyrazolo[4,5-c]quinolin-4-one;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 164077136

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;7-fluoro-5-[4-(2-fluoro-4-trimethylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;2-fluoro-4-iodoaniline;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;2-fluoro-4-trimethylstannylaniline?
The IUPAC name of 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;7-fluoro-5-[4-(2-fluoro-4-trimethylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;2-fluoro-4-iodoaniline;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;2-fluoro-4-trimethylstannylaniline (CID 163776637) is 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;7-fluoro-5-[4-(2-fluoro-4-trimethylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;2-fluoro-4-iodoaniline;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;2-fluoro-4-trimethylstannylaniline.
What is the SMILES notation for 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;7-fluoro-5-[4-(2-fluoro-4-trimethylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;2-fluoro-4-iodoaniline;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;2-fluoro-4-trimethylstannylaniline?
The canonical SMILES for 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;7-fluoro-5-[4-(2-fluoro-4-trimethylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;2-fluoro-4-iodoaniline;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;2-fluoro-4-trimethylstannylaniline is C[Sn](C)(C)c1ccc(N)c(F)c1.Cn1ncc2c(=O)n(CCC(=O)Cc3ccc(F)cc3F)c3cc(F)ccc3c21.Cn1ncc2c(=O)n(CCC(=O)Cc3ccc([Sn](C)(C)C)cc3F)c3cc(F)ccc3c21.Cn1ncc2c(=O)n(CCC(=O)O)c3cc(F)ccc3c21.Nc1ccc(I)cc1F.
What is the InChIKey of 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;7-fluoro-5-[4-(2-fluoro-4-trimethylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;2-fluoro-4-iodoaniline;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;2-fluoro-4-trimethylstannylaniline?
The InChIKey is MLAWIYMEGBQDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2.C21H16F2N3O2.C14H12FN3O3.C6H5FIN.C6H5FN.6CH3.2Sn/c1-26-20-16-5-4-14(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;7-5-3-4(8)1-2-6(5)9;7-5-3-1-2-4-6(5)8;;;;;;;;/h2-5,9-11H,6-8H2,1H3;2,4-7,11-12H,8-10H2,1H3;2-3,6-7H,4-5H2,1H3,(H,19,20);1-3H,9H2;2-4H,8H2;6*1H3;;.
What are the key properties of 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;7-fluoro-5-[4-(2-fluoro-4-trimethylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;2-fluoro-4-iodoaniline;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;2-fluoro-4-trimethylstannylaniline?
5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;7-fluoro-5-[4-(2-fluoro-4-trimethylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;2-fluoro-4-iodoaniline;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;2-fluoro-4-trimethylstannylaniline has a molecular weight of 1743.77 g/mol, XLogP of 12.89, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;7-fluoro-5-[4-(2-fluoro-4-trimethylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;2-fluoro-4-iodoaniline;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;2-fluoro-4-trimethylstannylaniline is sourced from PubChem (CID 163776637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).