4-methanesulfonyl-3-(morpholin-4-yl)-1H-pyrazol-5-amine

• ChemBase ID: 239397
• Molecular Formular: C8H14N4O3S
• Molecular Mass: 246.28676
• Monoisotopic Mass: 246.07866133
• SMILES: c1(c(n[nH]c1N)N1CCOCC1)S(=O)(=O)C
• Canonical SMILES: Nc1[nH]nc(c1S(=O)(=O)C)N1CCOCC1
• InChI: InChI=1S/C8H14N4O3S/c1-16(13,14)6-7(9)10-11-8(6)12-2-4-15-5-3-12/h2-5H2,1H3,(H3,9,10,11)
• InChIKey: GDYHVZSTWRNEOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-3-(morpholin-4-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-methanesulfonyl-5-(morpholin-4-yl)-2H-pyrazol-3-amine
• Synonyms: 4-methanesulfonyl-3-(morpholin-4-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD22378736
• PubChem SID: 164295307
• PubChem CID: 71756404

CALCULATED PROPERTIES

• Acid pKa: 11.442481
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1442096
• LogD (pH = 7.4): -1.1380141
• Log P: -1.1378957
• Molar Refractivity: 61.5193 cm^3
• Polarizability: 22.879036 Å^3
• Polar Surface Area: 101.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.905

Product Information

• Purity: 95%