2-(1-methyl-1H-pyrazol-4-yl)-2-(propylamino)acetic acid

• ChemBase ID: 276931
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: c1(cn(nc1)C)C(C(=O)O)NCCC
• Canonical SMILES: CCCNC(c1cnn(c1)C)C(=O)O
• InChI: InChI=1S/C9H15N3O2/c1-3-4-10-8(9(13)14)7-5-11-12(2)6-7/h5-6,8,10H,3-4H2,1-2H3,(H,13,14)
• InChIKey: NBISGEKHLYMXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazol-4-yl)-2-(propylamino)acetic acid
• IUPAC Traditional name: (1-methylpyrazol-4-yl)(propylamino)acetic acid
• Synonyms: 2-(1-methyl-1H-pyrazol-4-yl)-2-(propylamino)acetic acid

Database IDs

• MDL Number: MFCD12048143
• PubChem SID: 164332841
• PubChem CID: 43753975

CALCULATED PROPERTIES

• Acid pKa: 1.775844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.942453
• LogD (pH = 7.4): -1.9462109
• Log P: -1.9425086
• Molar Refractivity: 63.3119 cm^3
• Polarizability: 20.16997 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -2.156

Product Information

• Purity: 95%