N-[1-(2-aminoethyl)-1H-pyrazol-4-yl]methanesulfonamide dihydrochloride

• ChemBase ID: 62901
• Molecular Formular: C6H14Cl2N4O2S
• Molecular Mass: 277.17196
• Monoisotopic Mass: 276.02145207
• SMILES: S(=O)(=O)(Nc1cn(nc1)CCN)C.Cl.Cl
• Canonical SMILES: NCCn1ncc(c1)NS(=O)(=O)C.Cl.Cl
• InChI: InChI=1S/C6H12N4O2S.2ClH/c1-13(11,12)9-6-4-8-10(5-6)3-2-7;;/h4-5,9H,2-3,7H2,1H3;2*1H
• InChIKey: ZMFFRAJQLXXFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-aminoethyl)-1H-pyrazol-4-yl]methanesulfonamide dihydrochloride
• IUPAC Traditional name: N-[1-(2-aminoethyl)pyrazol-4-yl]methanesulfonamide dihydrochloride
• Synonyms: N-[1-(2-Amino-ethyl)-1H-pyrazol-4-yl]-methanesulfonamide dihydrochloride

Database IDs

• MDL Number: MFCD21606160
• PubChem SID: 162028640
• PubChem CID: 71298892

CALCULATED PROPERTIES

• Acid pKa: 8.145955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.912932
• LogD (pH = 7.4): -3.6182833
• Log P: -2.8862035
• Molar Refractivity: 59.5944 cm^3
• Polarizability: 19.501722 Å^3
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false