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

• ChemBase ID: 38288
• Molecular Formular: C12H16Cl2N4O
• Molecular Mass: 303.18764
• Monoisotopic Mass: 302.07011651
• SMILES: c1(cn(nc1)CCN)NC(=O)c1ccccc1.Cl.Cl
• Canonical SMILES: NCCn1ncc(c1)NC(=O)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C12H14N4O.2ClH/c13-6-7-16-9-11(8-14-16)15-12(17)10-4-2-1-3-5-10;;/h1-5,8-9H,6-7,13H2,(H,15,17);2*1H
• InChIKey: JDNWFDYOCRCYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028554
• PubChem SID: 161001595
• PubChem CID: 46737180

CALCULATED PROPERTIES

• Acid pKa: 11.989711
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3041356
• LogD (pH = 7.4): -1.4777832
• Log P: 0.6960069
• Molar Refractivity: 78.4447 cm^3
• Polarizability: 24.873753 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false