4-[(1H-pyrazol-3-ylmethyl)sulfamoyl]butanoic acid

• ChemBase ID: 283431
• Molecular Formular: C8H13N3O4S
• Molecular Mass: 247.27152
• Monoisotopic Mass: 247.06267691
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCS(=O)(=O)NCc1n[nH]cc1
• InChI: InChI=1S/C8H13N3O4S/c12-8(13)2-1-5-16(14,15)10-6-7-3-4-9-11-7/h3-4,10H,1-2,5-6H2,(H,9,11)(H,12,13)
• InChIKey: TWYNATHYIDBXDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1H-pyrazol-3-ylmethyl)sulfamoyl]butanoic acid
• IUPAC Traditional name: 4-[(1H-pyrazol-3-ylmethyl)sulfamoyl]butanoic acid
• Synonyms: 4-[(1H-pyrazol-3-ylmethyl)sulfamoyl]butanoic acid

Database IDs

• MDL Number: MFCD14617002
• PubChem SID: 180668962
• PubChem CID: 54595777

CALCULATED PROPERTIES

• Acid pKa: 3.4759376
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.071813
• LogD (pH = 7.4): -4.432335
• Log P: -1.1954986
• Molar Refractivity: 56.4042 cm^3
• Polarizability: 22.364641 Å^3
• Polar Surface Area: 112.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.758

Product Information

• Purity: 95%