4-bromo-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-pyrazole-5-carboxylic acid

C13H10BrN3O3 — CID 116858186

IUPAC4-bromo-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C1CCc2cc(-c3n[nH]c(C(=O)O)c3Br)ccc2N1
InChIInChI=1S/C13H10BrN3O3/c14-10-11(16-17-12(10)13(19)20)7-1-3-8-6(5-7)2-4-9(18)15-8/h1,3,5H,2,4H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyAXOCGFMSGWKZOC-UHFFFAOYSA-N
MW336.15 g/mol
LogP2.42
Rot. Bonds2

About 4-bromo-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-pyrazole-5-carboxylic acid

4-bromo-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 116858186) has the molecular formula C13H10BrN3O3 and a molecular weight of 336.15 g/mol. Its IUPAC name is 4-bromo-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID116858186
Molecular FormulaC13H10BrN3O3
Molecular Weight336.15 g/mol
Exact Mass334.99
IUPAC Name4-bromo-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C1CCc2cc(-c3n[nH]c(C(=O)O)c3Br)ccc2N1
InChIInChI=1S/C13H10BrN3O3/c14-10-11(16-17-12(10)13(19)20)7-1-3-8-6(5-7)2-4-9(18)15-8/h1,3,5H,2,4H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyAXOCGFMSGWKZOC-UHFFFAOYSA-N
XLogP2.42
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1,2-oxazole-3-carboxylic acid
CID 116858068
4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid
CID 45496321
6-(2-bromo-6-methylpyrimidin-4-yl)-3,4-dihydro-1H-quinolin-2-one
CID 116897256
6-[2-(2-aminoethyl)-5-bromo-1H-imidazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
CID 84610358
6-(1,2-diaminoimidazol-4-yl)-3,4-dihydro-1H-quinolin-2-one
CID 82293668
6-[2-bromo-5-(methylaminomethyl)-1H-imidazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
CID 84610309
6-(5-fluoro-2-methyl-1H-imidazol-4-yl)-3,4-dihydro-1H-quinolin-2-one
CID 166047857
6-(5-amino-6-methylpyrimidin-4-yl)-3,4-dihydro-1H-quinolin-2-one
CID 82481969
5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-pyrazole-3-carbonitrile
CID 116858528
4-bromo-3-(4-ethylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858205
4-bromo-N-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 135221798
6-(4-phenoxyphenyl)-3,4-dihydro-1H-quinolin-2-one
CID 68591635

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-pyrazole-5-carboxylic acid (CID 116858186) is 4-bromo-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-pyrazole-5-carboxylic acid is O=C1CCc2cc(-c3n[nH]c(C(=O)O)c3Br)ccc2N1.
What is the InChIKey of 4-bromo-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is AXOCGFMSGWKZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O3/c14-10-11(16-17-12(10)13(19)20)7-1-3-8-6(5-7)2-4-9(18)15-8/h1,3,5H,2,4H2,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 4-bromo-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-pyrazole-5-carboxylic acid?
4-bromo-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 336.15 g/mol, XLogP of 2.42, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 116858186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).