3-methyl-1-propyl-1H-pyrazole-4-sulfonic acid

• ChemBase ID: 62138
• Molecular Formular: C7H12N2O3S
• Molecular Mass: 204.24678
• Monoisotopic Mass: 204.05686325
• SMILES: c1(S(=O)(=O)O)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)S(=O)(=O)O)C
• InChI: InChI=1S/C7H12N2O3S/c1-3-4-9-5-7(6(2)8-9)13(10,11)12/h5H,3-4H2,1-2H3,(H,10,11,12)
• InChIKey: UFSPVSYVGIUEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-propyl-1H-pyrazole-4-sulfonic acid
• IUPAC Traditional name: 3-methyl-1-propylpyrazole-4-sulfonic acid
• Synonyms: 3-Methyl-1-propyl-1H-pyrazole-4-sulfonic acid

Database IDs

• MDL Number: MFCD19691374
• PubChem SID: 162027877
• PubChem CID: 66509638

CALCULATED PROPERTIES

• Acid pKa: -3.0774338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7835851
• LogD (pH = 7.4): -1.7836844
• Log P: -1.6008092
• Molar Refractivity: 59.448 cm^3
• Polarizability: 19.0495 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false