2-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid

C16H16N6O2 — CID 84818534

IUPAC2-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid
SMILESO=C(O)c1ccccc1-n1ncc2c(N3CCNCC3)ncnc21
InChIInChI=1S/C16H16N6O2/c23-16(24)11-3-1-2-4-13(11)22-15-12(9-20-22)14(18-10-19-15)21-7-5-17-6-8-21/h1-4,9-10,17H,5-8H2,(H,23,24)
InChIKeyHUZJODMPJGDTDW-UHFFFAOYSA-N
MW324.34 g/mol
LogP0.92
Rot. Bonds3

About 2-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid

2-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid (PubChem CID 84818534) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid
PubChem CID84818534
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name2-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid
SMILESO=C(O)c1ccccc1-n1ncc2c(N3CCNCC3)ncnc21
InChIInChI=1S/C16H16N6O2/c23-16(24)11-3-1-2-4-13(11)22-15-12(9-20-22)14(18-10-19-15)21-7-5-17-6-8-21/h1-4,9-10,17H,5-8H2,(H,23,24)
InChIKeyHUZJODMPJGDTDW-UHFFFAOYSA-N
XLogP0.92
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid
CID 84818535
1-(2-fluorophenyl)-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidine
CID 110433726
1-(2-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidine
CID 17017469
1-benzyl-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine
CID 84818538
4-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 915603
1-methyl-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine
CID 11356415
1-methyl-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;dihydrochloride
CID 166000897
1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine
CID 82192144
1-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 7188740
1-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 1050412
1-(2,5-dimethylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 17017324
2-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanol
CID 950348

Frequently Asked Questions

What is the IUPAC name of 2-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid?
The IUPAC name of 2-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid (CID 84818534) is 2-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid.
What is the SMILES notation for 2-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid?
The canonical SMILES for 2-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid is O=C(O)c1ccccc1-n1ncc2c(N3CCNCC3)ncnc21.
What is the InChIKey of 2-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid?
The InChIKey is HUZJODMPJGDTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c23-16(24)11-3-1-2-4-13(11)22-15-12(9-20-22)14(18-10-19-15)21-7-5-17-6-8-21/h1-4,9-10,17H,5-8H2,(H,23,24).
What are the key properties of 2-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid?
2-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid has a molecular weight of 324.34 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid is sourced from PubChem (CID 84818534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).