3-{[ethyl(propan-2-yl)amino]methyl}-1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 53253
• Molecular Formular: C11H19N3O2
• Molecular Mass: 225.28746
• Monoisotopic Mass: 225.14772686
• SMILES: c1c(nn(c1C(=O)O)C)CN(CC)C(C)C
• Canonical SMILES: CCN(C(C)C)Cc1nn(c(c1)C(=O)O)C
• InChI: InChI=1S/C11H19N3O2/c1-5-14(8(2)3)7-9-6-10(11(15)16)13(4)12-9/h6,8H,5,7H2,1-4H3,(H,15,16)
• InChIKey: QXXBSSUJZIPILG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[ethyl(propan-2-yl)amino]methyl}-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-{[ethyl(isopropyl)amino]methyl}-2-methylpyrazole-3-carboxylic acid
• Synonyms: 3-((Ethyl(isopropyl)amino)methyl)-1-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 1223748-32-0
• MDL Number: MFCD14708257
• PubChem SID: 162058016
• PubChem CID: 46835770

CALCULATED PROPERTIES

• Acid pKa: 2.9744802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5972701
• LogD (pH = 7.4): -1.6689075
• Log P: -1.5987861
• Molar Refractivity: 74.0316 cm^3
• Polarizability: 23.822678 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%