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

C75H46F12I9N15O11 — CID 163552762

IUPAC2,4-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
SMILESCn1ncc2c(=O)[nH]c3cc(F)c(I)cc3c21.Cn1ncc2c(=O)[nH]c3cc(F)ccc3c21.Cn1ncc2c(=O)n(CCC(=O)Cc3cc(I)c(F)c(I)c3F)c3cc(F)c(I)cc3c21.Cn1ncc2c(=O)n(CCC(=O)O)c3cc(F)c(I)cc3c21.Nc1cc(I)c(F)c(I)c1F.O=[N+]([O-])c1cc(I)c(F)c(I)c1F.O=[N+]([O-])c1ccc(F)cc1F
InChIInChI=1S/C21H13F3I3N3O2.C14H11FIN3O3.C11H7FIN3O.C11H8FN3O.C6HF2I2NO2.C6H3F2I2N.C6H3F2NO2/c1-29-20-11-6-14(25)13(22)7-16(11)30(21(32)12(20)8-28-29)3-2-10(31)4-9-5-15(26)18(24)19(27)17(9)23;1-18-13-7-4-10(16)9(15)5-11(7)19(3-2-12(20)21)14(22)8(13)6-17-18;1-16-10-5-2-8(13)7(12)3-9(5)15-11(17)6(10)4-14-16;1-15-10-7-3-2-6(12)4-9(7)14-11(16)8(10)5-13-15;7-4-2(9)1-3(11(12)13)5(8)6(4)10;7-4-2(9)1-3(11)5(8)6(4)10;7-4-1-2-6(9(10)11)5(8)3-4/h5-8H,2-4H2,1H3;4-6H,2-3H2,1H3,(H,20,21);2-4H,1H3,(H,15,17);2-5H,1H3,(H,14,16);1H;1H,11H2;1-3H
InChIKeyFKKXCWGPKWLXHC-UHFFFAOYSA-N
MW2703.40 g/mol
LogP18.85
Rot. Bonds10

About 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

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 (PubChem CID 163552762) has the molecular formula C75H46F12I9N15O11 and a molecular weight of 2703.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,4-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
PubChem CID163552762
Molecular FormulaC75H46F12I9N15O11
Molecular Weight2703.40 g/mol
Exact Mass2702.47
IUPAC Name2,4-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
SMILESCn1ncc2c(=O)[nH]c3cc(F)c(I)cc3c21.Cn1ncc2c(=O)[nH]c3cc(F)ccc3c21.Cn1ncc2c(=O)n(CCC(=O)Cc3cc(I)c(F)c(I)c3F)c3cc(F)c(I)cc3c21.Cn1ncc2c(=O)n(CCC(=O)O)c3cc(F)c(I)cc3c21.Nc1cc(I)c(F)c(I)c1F.O=[N+]([O-])c1cc(I)c(F)c(I)c1F.O=[N+]([O-])c1ccc(F)cc1F
InChIInChI=1S/C21H13F3I3N3O2.C14H11FIN3O3.C11H7FIN3O.C11H8FN3O.C6HF2I2NO2.C6H3F2I2N.C6H3F2NO2/c1-29-20-11-6-14(25)13(22)7-16(11)30(21(32)12(20)8-28-29)3-2-10(31)4-9-5-15(26)18(24)19(27)17(9)23;1-18-13-7-4-10(16)9(15)5-11(7)19(3-2-12(20)21)14(22)8(13)6-17-18;1-16-10-5-2-8(13)7(12)3-9(5)15-11(17)6(10)4-14-16;1-15-10-7-3-2-6(12)4-9(7)14-11(16)8(10)5-13-15;7-4-2(9)1-3(11(12)13)5(8)6(4)10;7-4-2(9)1-3(11)5(8)6(4)10;7-4-1-2-6(9(10)11)5(8)3-4/h5-8H,2-4H2,1H3;4-6H,2-3H2,1H3,(H,20,21);2-4H,1H3,(H,15,17);2-5H,1H3,(H,14,16);1H;1H,11H2;1-3H
InChIKeyFKKXCWGPKWLXHC-UHFFFAOYSA-N
XLogP18.85
TPSA347.67 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002703.40
LogP ≤ 518.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

1,1-dimethoxy-N,N-dimethylmethanamine;ethane;(2E)-2-ethylidene-1-(2-nitrophenyl)butane-1,3-dione;1-[4-methyl-5-(2-nitrophenyl)pyrazol-1-yl]propan-2-one;bis(5-methyl-1-(2-oxopropyl)pyrazolo[4,5-c]quinolin-4-one);1-(2-nitrophenyl)butane-1,3-dione;1-(2-oxopropyl)-5H-pyrazolo[4,5-c]quinolin-4-one;propan-1-amine
CID 160406446
1,1-dimethoxy-N,N-dimethylmethanamine;ethane;(2E)-2-ethylidene-1-(2-nitrophenyl)butane-1,3-dione;1-[4-methyl-5-(2-nitrophenyl)pyrazol-1-yl]propan-2-one;5-methyl-1-(2-oxopropyl)pyrazolo[4,5-c]quinolin-4-one;2-(5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetic acid;1-(2-nitrophenyl)butane-1,3-dione;1-(2-oxopropyl)-5H-pyrazolo[4,5-c]quinolin-4-one;propan-1-amine
CID 162024543
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ncc2c(=O)[nH]c3cc(F)c(I)cc3c21.Cn1ncc2c(=O)[nH]c3cc(F)ccc3c21.Cn1ncc2c(=O)n(CCC(=O)Cc3cc(I)c(F)c(I)c3F)c3cc(F)c(I)cc3c21.Cn1ncc2c(=O)n(CCC(=O)O)c3cc(F)c(I)cc3c21.Nc1cc(I)c(F)c(I)c1F.O=[N+]([O-])c1cc(I)c(F)c(I)c1F.O=[N+]([O-])c1ccc(F)cc1F.
What is the InChIKey of 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?
The InChIKey is FKKXCWGPKWLXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3I3N3O2.C14H11FIN3O3.C11H7FIN3O.C11H8FN3O.C6HF2I2NO2.C6H3F2I2N.C6H3F2NO2/c1-29-20-11-6-14(25)13(22)7-16(11)30(21(32)12(20)8-28-29)3-2-10(31)4-9-5-15(26)18(24)19(27)17(9)23;1-18-13-7-4-10(16)9(15)5-11(7)19(3-2-12(20)21)14(22)8(13)6-17-18;1-16-10-5-2-8(13)7(12)3-9(5)15-11(17)6(10)4-14-16;1-15-10-7-3-2-6(12)4-9(7)14-11(16)8(10)5-13-15;7-4-2(9)1-3(11(12)13)5(8)6(4)10;7-4-2(9)1-3(11)5(8)6(4)10;7-4-1-2-6(9(10)11)5(8)3-4/h5-8H,2-4H2,1H3;4-6H,2-3H2,1H3,(H,20,21);2-4H,1H3,(H,15,17);2-5H,1H3,(H,14,16);1H;1H,11H2;1-3H.
What are the key properties of 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?
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 has a molecular weight of 2703.40 g/mol, XLogP of 18.85, 10 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163552762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).