4-[4-(4-aminophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid

C23H16N4O3 — CID 58601133

IUPAC4-[4-(4-aminophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid
SMILESNc1ccc(-c2nc3ccccc3c3[nH]n(-c4ccc(C(=O)O)cc4)c(=O)c23)cc1
InChIInChI=1S/C23H16N4O3/c24-15-9-5-13(6-10-15)20-19-21(17-3-1-2-4-18(17)25-20)26-27(22(19)28)16-11-7-14(8-12-16)23(29)30/h1-12,26H,24H2,(H,29,30)
InChIKeyRPFXQLVKXCLQCK-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.81
Rot. Bonds3

About 4-[4-(4-aminophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid

4-[4-(4-aminophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid (PubChem CID 58601133) has the molecular formula C23H16N4O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 4-[4-(4-aminophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-aminophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid
PubChem CID58601133
Molecular FormulaC23H16N4O3
Molecular Weight396.41 g/mol
Exact Mass396.12
IUPAC Name4-[4-(4-aminophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid
SMILESNc1ccc(-c2nc3ccccc3c3[nH]n(-c4ccc(C(=O)O)cc4)c(=O)c23)cc1
InChIInChI=1S/C23H16N4O3/c24-15-9-5-13(6-10-15)20-19-21(17-3-1-2-4-18(17)25-20)26-27(22(19)28)16-11-7-14(8-12-16)23(29)30/h1-12,26H,24H2,(H,29,30)
InChIKeyRPFXQLVKXCLQCK-UHFFFAOYSA-N
XLogP3.81
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-phenylquinoline-4-carbonyl)amino]benzoic Acid
CID 2305705
3,5-Dimethyl-4-[(2-phenylquinoline-4-carbonyl)amino]benzoic acid
CID 118174952
BENZOIC ACID, p-(9-ACRIDINYLAMINO)-
CID 47479
4-{2-[(2,6-Dimethyl-3-quinolinyl)carbonyl]carbohydrazonoyl}benzoic acid
CID 9564833
4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]quinolin-2-yl)benzoic acid
CID 701383
US10189788, Example 32
CID 118948251
US10189788, Example 31
CID 118948257
US10189788, Example 29
CID 130405386
2-Acridinecarboxylic acid, 9-amino-
CID 46664
Benzoic acid, 4-(9-acridinylamino)-, monohydrochloride
CID 153434
4-((3-Azido-9-acridinyl)amino)benzoic acid
CID 3036536
4-[(2-Methylquinolin-4-yl)carbamoylamino]benzoic acid
CID 16085896

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid?
The IUPAC name of 4-[4-(4-aminophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid (CID 58601133) is 4-[4-(4-aminophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-(4-aminophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid?
The canonical SMILES for 4-[4-(4-aminophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid is Nc1ccc(-c2nc3ccccc3c3[nH]n(-c4ccc(C(=O)O)cc4)c(=O)c23)cc1.
What is the InChIKey of 4-[4-(4-aminophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid?
The InChIKey is RPFXQLVKXCLQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3/c24-15-9-5-13(6-10-15)20-19-21(17-3-1-2-4-18(17)25-20)26-27(22(19)28)16-11-7-14(8-12-16)23(29)30/h1-12,26H,24H2,(H,29,30).
What are the key properties of 4-[4-(4-aminophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid?
4-[4-(4-aminophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid has a molecular weight of 396.41 g/mol, XLogP of 3.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid is sourced from PubChem (CID 58601133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).