4-(3,5-dimethylpyrazol-1-yl)benzenesulfonic acid

C11H12N2O3S — CID 2772739

IUPAC4-(3,5-dimethylpyrazol-1-yl)benzenesulfonic acid
SMILESCc1cc(C)n(-c2ccc(S(=O)(=O)O)cc2)n1
InChIInChI=1S/C11H12N2O3S/c1-8-7-9(2)13(12-8)10-3-5-11(6-4-10)17(14,15)16/h3-7H,1-2H3,(H,14,15,16)
InChIKeyWQRCWANXNSXVRQ-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.74
Rot. Bonds2

About 4-(3,5-dimethylpyrazol-1-yl)benzenesulfonic acid

4-(3,5-dimethylpyrazol-1-yl)benzenesulfonic acid (PubChem CID 2772739) has the molecular formula C11H12N2O3S and a molecular weight of 252.30 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)benzenesulfonic acid
PubChem CID2772739
Molecular FormulaC11H12N2O3S
Molecular Weight252.30 g/mol
Exact Mass252.06
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)benzenesulfonic acid
SMILESCc1cc(C)n(-c2ccc(S(=O)(=O)O)cc2)n1
InChIInChI=1S/C11H12N2O3S/c1-8-7-9(2)13(12-8)10-3-5-11(6-4-10)17(14,15)16/h3-7H,1-2H3,(H,14,15,16)
InChIKeyWQRCWANXNSXVRQ-UHFFFAOYSA-N
XLogP1.74
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,5-dimethylpyrazol-1-yl)benzenesulfonic acid?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)benzenesulfonic acid (CID 2772739) is 4-(3,5-dimethylpyrazol-1-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)benzenesulfonic acid?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)benzenesulfonic acid is Cc1cc(C)n(-c2ccc(S(=O)(=O)O)cc2)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)benzenesulfonic acid?
The InChIKey is WQRCWANXNSXVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-8-7-9(2)13(12-8)10-3-5-11(6-4-10)17(14,15)16/h3-7H,1-2H3,(H,14,15,16).
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)benzenesulfonic acid?
4-(3,5-dimethylpyrazol-1-yl)benzenesulfonic acid has a molecular weight of 252.30 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)benzenesulfonic acid is sourced from PubChem (CID 2772739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).