1-methyl-5-(pyrrolidin-1-ylmethyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 53257
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: c1c(n(nc1C(=O)O)C)CN1CCCC1
• Canonical SMILES: OC(=O)c1cc(n(n1)C)CN1CCCC1
• InChI: InChI=1S/C10H15N3O2/c1-12-8(6-9(11-12)10(14)15)7-13-4-2-3-5-13/h6H,2-5,7H2,1H3,(H,14,15)
• InChIKey: YRHSTHWBKJAACS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(pyrrolidin-1-ylmethyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazole-3-carboxylic acid
• Synonyms: 1-Methyl-5-(pyrrolidin-1-ylmethyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD14708259
• PubChem SID: 162058020
• PubChem CID: 46835772

CALCULATED PROPERTIES

• Acid pKa: 2.8733585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0174782
• LogD (pH = 7.4): -2.1038098
• Log P: -2.018434
• Molar Refractivity: 67.8068 cm^3
• Polarizability: 21.275366 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%