3-amino-2-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide dihydrochloride

• ChemBase ID: 243671
• Molecular Formular: C8H16Cl2N4O
• Molecular Mass: 255.14484
• Monoisotopic Mass: 254.07011651
• SMILES: n1n(cc(c1)CC(C(=O)N)CN)C.Cl.Cl
• Canonical SMILES: NCC(C(=O)N)Cc1cnn(c1)C.Cl.Cl
• InChI: InChI=1S/C8H14N4O.2ClH/c1-12-5-6(4-11-12)2-7(3-9)8(10)13;;/h4-5,7H,2-3,9H2,1H3,(H2,10,13);2*1H
• InChIKey: GTNUGJODJUCKDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide dihydrochloride
• IUPAC Traditional name: 3-amino-2-[(1-methylpyrazol-4-yl)methyl]propanamide dihydrochloride
• Synonyms: 3-amino-2-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide dihydrochloride

Database IDs

• MDL Number: MFCD22578730
• PubChem SID: 164299581
• PubChem CID: 71757314

CALCULATED PROPERTIES

• Acid pKa: 16.06606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.066946
• LogD (pH = 7.4): -2.7376525
• Log P: -1.1681864
• Molar Refractivity: 60.6989 cm^3
• Polarizability: 19.013754 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.792

Product Information

• Purity: 95%