5-[7-amino-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid

C21H16BrN7O2 — CID 91111645

IUPAC5-[7-amino-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid
SMILESNc1c(Br)c(-c2ccc(C(=O)O)nc2)nc2c(-c3cnn(C4=CCCC=C4)c3)cnn12
InChIInChI=1S/C21H16BrN7O2/c22-17-18(12-6-7-16(21(30)31)24-8-12)27-20-15(10-26-29(20)19(17)23)13-9-25-28(11-13)14-4-2-1-3-5-14/h2,4-11H,1,3,23H2,(H,30,31)
InChIKeyCWWKNKUROMIDGK-UHFFFAOYSA-N
MW478.31 g/mol
LogP3.89
Rot. Bonds4

About 5-[7-amino-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid

5-[7-amino-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid (PubChem CID 91111645) has the molecular formula C21H16BrN7O2 and a molecular weight of 478.31 g/mol. Its IUPAC name is 5-[7-amino-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[7-amino-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid
PubChem CID91111645
Molecular FormulaC21H16BrN7O2
Molecular Weight478.31 g/mol
Exact Mass477.05
IUPAC Name5-[7-amino-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid
SMILESNc1c(Br)c(-c2ccc(C(=O)O)nc2)nc2c(-c3cnn(C4=CCCC=C4)c3)cnn12
InChIInChI=1S/C21H16BrN7O2/c22-17-18(12-6-7-16(21(30)31)24-8-12)27-20-15(10-26-29(20)19(17)23)13-9-25-28(11-13)14-4-2-1-3-5-14/h2,4-11H,1,3,23H2,(H,30,31)
InChIKeyCWWKNKUROMIDGK-UHFFFAOYSA-N
XLogP3.89
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.31
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(1-Cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199165
6-(4-Benzoylphenyl)-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196213
3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971711
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
4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 57394914
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
6-(4-Fluorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600249
6-(2,4-Difluorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600250
1-(Pyridin-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600251

Frequently Asked Questions

What is the IUPAC name of 5-[7-amino-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[7-amino-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid (CID 91111645) is 5-[7-amino-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[7-amino-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[7-amino-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid is Nc1c(Br)c(-c2ccc(C(=O)O)nc2)nc2c(-c3cnn(C4=CCCC=C4)c3)cnn12.
What is the InChIKey of 5-[7-amino-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid?
The InChIKey is CWWKNKUROMIDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN7O2/c22-17-18(12-6-7-16(21(30)31)24-8-12)27-20-15(10-26-29(20)19(17)23)13-9-25-28(11-13)14-4-2-1-3-5-14/h2,4-11H,1,3,23H2,(H,30,31).
What are the key properties of 5-[7-amino-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid?
5-[7-amino-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid has a molecular weight of 478.31 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-amino-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 91111645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).