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

• ChemBase ID: 53251
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: c1c(nn(c1C(=O)O)C)CN1CCCC1
• Canonical SMILES: OC(=O)c1cc(nn1C)CN1CCCC1
• InChI: InChI=1S/C10H15N3O2/c1-12-9(10(14)15)6-8(11-12)7-13-4-2-3-5-13/h6H,2-5,7H2,1H3,(H,14,15)
• InChIKey: DPPQTSHGZKXYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-(pyrrolidin-1-ylmethyl)pyrazole-3-carboxylic acid
• Synonyms: 1-Methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 1223748-46-6
• MDL Number: MFCD14708255
• PubChem SID: 162058014
• PubChem CID: 46835768

CALCULATED PROPERTIES

• Acid pKa: 2.9170156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3139095
• LogD (pH = 7.4): -2.5205069
• Log P: -2.3133228
• Molar Refractivity: 67.6566 cm^3
• Polarizability: 21.272207 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%