1-(1-methanesulfonylpyrrolidin-3-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 62674
• Molecular Formular: C9H13N3O4S
• Molecular Mass: 259.28222
• Monoisotopic Mass: 259.06267691
• SMILES: S(=O)(=O)(N1CC(n2ncc(c2)C(=O)O)CC1)C
• Canonical SMILES: OC(=O)c1cnn(c1)C1CCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C9H13N3O4S/c1-17(15,16)11-3-2-8(6-11)12-5-7(4-10-12)9(13)14/h4-5,8H,2-3,6H2,1H3,(H,13,14)
• InChIKey: HBRYGFNRZVLIDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methanesulfonylpyrrolidin-3-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(1-methanesulfonylpyrrolidin-3-yl)pyrazole-4-carboxylic acid
• Synonyms: 1-(1-Methanesulfonyl-pyrrolidin-3-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD18381536
• PubChem SID: 162028413
• PubChem CID: 66509750

CALCULATED PROPERTIES

• Acid pKa: 3.4260292
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3204901
• LogD (pH = 7.4): -4.650162
• Log P: -1.2525316
• Molar Refractivity: 70.6755 cm^3
• Polarizability: 23.463636 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false