2-(4-amino-1H-pyrazol-1-yl)-N-[2-(dimethylamino)ethyl]acetamide

• ChemBase ID: 279291
• Molecular Formular: C9H17N5O
• Molecular Mass: 211.26418
• Monoisotopic Mass: 211.14331019
• SMILES: n1(ncc(c1)N)CC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)Cn1ncc(c1)N)C
• InChI: InChI=1S/C9H17N5O/c1-13(2)4-3-11-9(15)7-14-6-8(10)5-12-14/h5-6H,3-4,7,10H2,1-2H3,(H,11,15)
• InChIKey: ZDCXTVGBFJDZAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-pyrazol-1-yl)-N-[2-(dimethylamino)ethyl]acetamide
• IUPAC Traditional name: 2-(4-aminopyrazol-1-yl)-N-[2-(dimethylamino)ethyl]acetamide
• Synonyms: 2-(4-amino-1H-pyrazol-1-yl)-N-[2-(dimethylamino)ethyl]acetamide

Database IDs

• MDL Number: MFCD12171784
• PubChem SID: 164335201
• PubChem CID: 43445151

CALCULATED PROPERTIES

• Acid pKa: 15.324332
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.402609
• LogD (pH = 7.4): -2.6540763
• Log P: -1.5144588
• Molar Refractivity: 70.4844 cm^3
• Polarizability: 22.078798 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.776

Product Information

• Purity: 95%