4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C16H15BrN6O4S — CID 141114370

IUPAC4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncnc3c2c(Br)nn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H15BrN6O4S/c17-13-12-14(21-6-8-22(9-7-21)16(24)25)18-10-19-15(12)23(20-13)28(26,27)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,24,25)
InChIKeyHXVBIDBFFGQLCZ-UHFFFAOYSA-N
MW467.31 g/mol
LogP1.63
Rot. Bonds3

About 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 141114370) has the molecular formula C16H15BrN6O4S and a molecular weight of 467.31 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
PubChem CID141114370
Molecular FormulaC16H15BrN6O4S
Molecular Weight467.31 g/mol
Exact Mass466.01
IUPAC Name4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncnc3c2c(Br)nn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H15BrN6O4S/c17-13-12-14(21-6-8-22(9-7-21)16(24)25)18-10-19-15(12)23(20-13)28(26,27)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,24,25)
InChIKeyHXVBIDBFFGQLCZ-UHFFFAOYSA-N
XLogP1.63
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 141114370) is 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ncnc3c2c(Br)nn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is HXVBIDBFFGQLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN6O4S/c17-13-12-14(21-6-8-22(9-7-21)16(24)25)18-10-19-15(12)23(20-13)28(26,27)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,24,25).
What are the key properties of 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 467.31 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 141114370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).