N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide dihydrochloride

• ChemBase ID: 38281
• Molecular Formular: C11H20Cl2N4O
• Molecular Mass: 295.2087
• Monoisotopic Mass: 294.10141664
• SMILES: n1n(ccc1C)CCNC(=O)C1CNCC1.Cl.Cl
• Canonical SMILES: O=C(C1CNCC1)NCCn1ccc(n1)C.Cl.Cl
• InChI: InChI=1S/C11H18N4O.2ClH/c1-9-3-6-15(14-9)7-5-13-11(16)10-2-4-12-8-10;;/h3,6,10,12H,2,4-5,7-8H2,1H3,(H,13,16);2*1H
• InChIKey: FPUXZRMDDXTWNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide dihydrochloride
• IUPAC Traditional name: N-[2-(3-methylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide dihydrochloride
• Synonyms: Pyrrolidine-3-carboxylic acid [2-(3-methyl-pyrazol-1-yl)-ethyl]-amide dihydrochloride

Database IDs

• MDL Number: MFCD12028548
• PubChem SID: 161001588
• PubChem CID: 46737171

CALCULATED PROPERTIES

• Acid pKa: 15.554193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.866331
• LogD (pH = 7.4): -3.4960349
• Log P: -0.63074446
• Molar Refractivity: 72.6231 cm^3
• Polarizability: 23.80262 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false