4-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carbonyl]amino]benzenesulfonic acid

C23H15FN4O5S — CID 53132376

IUPAC4-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carbonyl]amino]benzenesulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)O)cc1)c1ccc2ncc3c(=O)n(-c4ccc(F)cc4)[nH]c3c2c1
InChIInChI=1S/C23H15FN4O5S/c24-14-2-6-16(7-3-14)28-23(30)19-12-25-20-10-1-13(11-18(20)21(19)27-28)22(29)26-15-4-8-17(9-5-15)34(31,32)33/h1-12,27H,(H,26,29)(H,31,32,33)
InChIKeyYEMOWSHYTWBTTP-UHFFFAOYSA-N
MW478.46 g/mol
LogP3.51
Rot. Bonds4

About 4-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carbonyl]amino]benzenesulfonic acid

4-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carbonyl]amino]benzenesulfonic acid (PubChem CID 53132376) has the molecular formula C23H15FN4O5S and a molecular weight of 478.46 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carbonyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carbonyl]amino]benzenesulfonic acid
PubChem CID53132376
Molecular FormulaC23H15FN4O5S
Molecular Weight478.46 g/mol
Exact Mass478.07
IUPAC Name4-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carbonyl]amino]benzenesulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)O)cc1)c1ccc2ncc3c(=O)n(-c4ccc(F)cc4)[nH]c3c2c1
InChIInChI=1S/C23H15FN4O5S/c24-14-2-6-16(7-3-14)28-23(30)19-12-25-20-10-1-13(11-18(20)21(19)27-28)22(29)26-15-4-8-17(9-5-15)34(31,32)33/h1-12,27H,(H,26,29)(H,31,32,33)
InChIKeyYEMOWSHYTWBTTP-UHFFFAOYSA-N
XLogP3.51
TPSA134.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
CID 53132366
N-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
CID 53132492
N-(3-methylphenyl)-2-(4-methylphenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
CID 53132480
N-benzyl-3-oxo-2-phenyl-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
CID 53132430
2-(4-chlorophenyl)-3-oxo-N-propyl-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
CID 53132534
2-(3,4-dimethylphenyl)-8-(pyrrolidine-1-carbonyl)-1H-pyrazolo[4,3-c]quinolin-3-one
CID 53132527
4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 136715731
N-(4-fluorophenyl)-3-methylbenzimidazole-5-carboxamide
CID 110469160
4-chloro-N-(4-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704875
4-fluoro-N-[6-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl]benzamide
CID 59407031
4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride
CID 158960511
4-(pyridine-4-carbonylamino)benzenesulfonic acid
CID 25248911

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carbonyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carbonyl]amino]benzenesulfonic acid (CID 53132376) is 4-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carbonyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carbonyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carbonyl]amino]benzenesulfonic acid is O=C(Nc1ccc(S(=O)(=O)O)cc1)c1ccc2ncc3c(=O)n(-c4ccc(F)cc4)[nH]c3c2c1.
What is the InChIKey of 4-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carbonyl]amino]benzenesulfonic acid?
The InChIKey is YEMOWSHYTWBTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN4O5S/c24-14-2-6-16(7-3-14)28-23(30)19-12-25-20-10-1-13(11-18(20)21(19)27-28)22(29)26-15-4-8-17(9-5-15)34(31,32)33/h1-12,27H,(H,26,29)(H,31,32,33).
What are the key properties of 4-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carbonyl]amino]benzenesulfonic acid?
4-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carbonyl]amino]benzenesulfonic acid has a molecular weight of 478.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carbonyl]amino]benzenesulfonic acid is sourced from PubChem (CID 53132376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).