3-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid

C16H16N6O2 — CID 84818535

IUPAC3-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2ncc3c(N4CCNCC4)ncnc32)c1
InChIInChI=1S/C16H16N6O2/c23-16(24)11-2-1-3-12(8-11)22-15-13(9-20-22)14(18-10-19-15)21-6-4-17-5-7-21/h1-3,8-10,17H,4-7H2,(H,23,24)
InChIKeyVNFPIQNDARCPEW-UHFFFAOYSA-N
MW324.34 g/mol
LogP0.92
Rot. Bonds3

About 3-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid

3-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid (PubChem CID 84818535) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid
PubChem CID84818535
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name3-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2ncc3c(N4CCNCC4)ncnc32)c1
InChIInChI=1S/C16H16N6O2/c23-16(24)11-2-1-3-12(8-11)22-15-13(9-20-22)14(18-10-19-15)21-6-4-17-5-7-21/h1-3,8-10,17H,4-7H2,(H,23,24)
InChIKeyVNFPIQNDARCPEW-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

2-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid
CID 84818534
1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 108771341
4-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 915603
3-chloro-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 108771368
[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 108749495
4-(azepan-1-yl)-1-(3-fluorophenyl)pyrazolo[5,4-d]pyrimidine
CID 110433696
1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 108749520
(4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 108749560
(E)-3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 108771347
[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 108749460
1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine
CID 82192144
1-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 17017541

Frequently Asked Questions

What is the IUPAC name of 3-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid?
The IUPAC name of 3-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid (CID 84818535) is 3-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid.
What is the SMILES notation for 3-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid?
The canonical SMILES for 3-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid is O=C(O)c1cccc(-n2ncc3c(N4CCNCC4)ncnc32)c1.
What is the InChIKey of 3-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid?
The InChIKey is VNFPIQNDARCPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c23-16(24)11-2-1-3-12(8-11)22-15-13(9-20-22)14(18-10-19-15)21-6-4-17-5-7-21/h1-3,8-10,17H,4-7H2,(H,23,24).
What are the key properties of 3-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid?
3-(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 3-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid is sourced from PubChem (CID 84818535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).