4-methylbenzenesulfonic acid;1H-pyrazolo[3,4-d]pyrimidine

C12H12N4O3S — CID 87375586

IUPAC4-methylbenzenesulfonic acid;1H-pyrazolo[3,4-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)O)cc1.c1ncc2cn[nH]c2n1
InChIInChI=1S/C7H8O3S.C5H4N4/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-2-8-9-5(4)7-3-6-1/h2-5H,1H3,(H,8,9,10);1-3H,(H,6,7,8,9)
InChIKeyOWDTZMYPFKMWAC-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.59
Rot. Bonds1

About 4-methylbenzenesulfonic acid;1H-pyrazolo[3,4-d]pyrimidine

4-methylbenzenesulfonic acid;1H-pyrazolo[3,4-d]pyrimidine (PubChem CID 87375586) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;1H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;1H-pyrazolo[3,4-d]pyrimidine
PubChem CID87375586
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name4-methylbenzenesulfonic acid;1H-pyrazolo[3,4-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)O)cc1.c1ncc2cn[nH]c2n1
InChIInChI=1S/C7H8O3S.C5H4N4/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-2-8-9-5(4)7-3-6-1/h2-5H,1H3,(H,8,9,10);1-3H,(H,6,7,8,9)
InChIKeyOWDTZMYPFKMWAC-UHFFFAOYSA-N
XLogP1.59
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;1H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-methylbenzenesulfonic acid;1H-pyrazolo[3,4-d]pyrimidine (CID 87375586) is 4-methylbenzenesulfonic acid;1H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;1H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-methylbenzenesulfonic acid;1H-pyrazolo[3,4-d]pyrimidine is Cc1ccc(S(=O)(=O)O)cc1.c1ncc2cn[nH]c2n1.
What is the InChIKey of 4-methylbenzenesulfonic acid;1H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is OWDTZMYPFKMWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C5H4N4/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-2-8-9-5(4)7-3-6-1/h2-5H,1H3,(H,8,9,10);1-3H,(H,6,7,8,9).
What are the key properties of 4-methylbenzenesulfonic acid;1H-pyrazolo[3,4-d]pyrimidine?
4-methylbenzenesulfonic acid;1H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 292.32 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;1H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 87375586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).