N-(2-aminoethyl)-1H-pyrazole-5-carboxamide hydrochloride

• ChemBase ID: 247831
• Molecular Formular: C6H11ClN4O
• Molecular Mass: 190.63074
• Monoisotopic Mass: 190.06213867
• SMILES: c1(C(=O)NCCN)[nH]ncc1.Cl
• Canonical SMILES: NCCNC(=O)c1ccn[nH]1.Cl
• InChI: InChI=1S/C6H10N4O.ClH/c7-2-4-8-6(11)5-1-3-9-10-5;/h1,3H,2,4,7H2,(H,8,11)(H,9,10);1H
• InChIKey: MZOBGEVINMTNCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-1H-pyrazole-5-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-2H-pyrazole-3-carboxamide hydrochloride
• Synonyms: N-(2-aminoethyl)-1H-pyrazole-5-carboxamide hydrochloride

Database IDs

• PubChem SID: 164303741
• PubChem CID: 71758320

CALCULATED PROPERTIES

• Acid pKa: 8.856366
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.4646807
• LogD (pH = 7.4): -3.2685513
• Log P: -2.126816
• Molar Refractivity: 41.5478 cm^3
• Polarizability: 15.229414 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): -0.319

Product Information

• Purity: 95%