N-[1-(2-aminoethyl)-1H-pyrazol-5-yl]methanesulfonamide dihydrochloride

• ChemBase ID: 62936
• Molecular Formular: C6H14Cl2N4O2S
• Molecular Mass: 277.17196
• Monoisotopic Mass: 276.02145207
• SMILES: c1(NS(=O)(=O)C)n(ncc1)CCN.Cl.Cl
• Canonical SMILES: NCCn1nccc1NS(=O)(=O)C.Cl.Cl
• InChI: InChI=1S/C6H12N4O2S.2ClH/c1-13(11,12)9-6-2-4-8-10(6)5-3-7;;/h2,4,9H,3,5,7H2,1H3;2*1H
• InChIKey: KUEFJIJGRHMIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-aminoethyl)-1H-pyrazol-5-yl]methanesulfonamide dihydrochloride
• IUPAC Traditional name: N-[2-(2-aminoethyl)pyrazol-3-yl]methanesulfonamide dihydrochloride
• Synonyms: N-[2-(2-Amino-ethyl)-2H-pyrazol-3-yl]-methanesulfonamide dihydrochloride

Database IDs

• MDL Number: MFCD21606188
• PubChem SID: 162028675
• PubChem CID: 71298911

CALCULATED PROPERTIES

• Acid pKa: 10.648884
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.902618
• LogD (pH = 7.4): -3.835603
• Log P: -2.0997531
• Molar Refractivity: 58.8477 cm^3
• Polarizability: 19.501345 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