4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid

C22H14BrN5O2 — CID 70217125

IUPAC4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid
SMILESNc1c(Br)c(-c2ccc(C(=O)O)cc2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H14BrN5O2/c23-18-19(12-5-7-13(8-6-12)22(29)30)27-21-16(11-26-28(21)20(18)24)15-9-14-3-1-2-4-17(14)25-10-15/h1-11H,24H2,(H,29,30)
InChIKeyYBFOMJHXPSPCFZ-UHFFFAOYSA-N
MW460.29 g/mol
LogP4.65
Rot. Bonds3

About 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid

4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid (PubChem CID 70217125) has the molecular formula C22H14BrN5O2 and a molecular weight of 460.29 g/mol. Its IUPAC name is 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid
PubChem CID70217125
Molecular FormulaC22H14BrN5O2
Molecular Weight460.29 g/mol
Exact Mass459.03
IUPAC Name4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid
SMILESNc1c(Br)c(-c2ccc(C(=O)O)cc2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H14BrN5O2/c23-18-19(12-5-7-13(8-6-12)22(29)30)27-21-16(11-26-28(21)20(18)24)15-9-14-3-1-2-4-17(14)25-10-15/h1-11H,24H2,(H,29,30)
InChIKeyYBFOMJHXPSPCFZ-UHFFFAOYSA-N
XLogP4.65
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.29
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-phenyl-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 7064016
4-[8-Morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728190
4-[8-Morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728416
6-(4-Benzoylphenyl)-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196213
4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 91844700
4-[8-Morpholin-4-yl-2-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728248
4-[8-Morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728664
6-phenyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 2535053
6-(3-Bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 2123111
6-(pyridin-3-yl)-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 16367113
6-[4-(Hydroxymethyl)phenyl]-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600114
6-(4-Bromophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600248

Frequently Asked Questions

What is the IUPAC name of 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid?
The IUPAC name of 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid (CID 70217125) is 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid.
What is the SMILES notation for 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid?
The canonical SMILES for 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid is Nc1c(Br)c(-c2ccc(C(=O)O)cc2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid?
The InChIKey is YBFOMJHXPSPCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN5O2/c23-18-19(12-5-7-13(8-6-12)22(29)30)27-21-16(11-26-28(21)20(18)24)15-9-14-3-1-2-4-17(14)25-10-15/h1-11H,24H2,(H,29,30).
What are the key properties of 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid?
4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid has a molecular weight of 460.29 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid is sourced from PubChem (CID 70217125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).