(2E)-3-{[(1-methyl-1H-pyrazol-4-yl)methyl][2-(pyrrolidine-1-sulfonyl)ethyl]carbamoyl}prop-2-enoic acid

• ChemBase ID: 60104
• Molecular Formular: C15H22N4O5S
• Molecular Mass: 370.42398
• Monoisotopic Mass: 370.13109082
• SMILES: S(=O)(=O)(N1CCCC1)CCN(C(=O)/C=C/C(=O)O)Cc1cn(nc1)C
• Canonical SMILES: OC(=O)/C=C/C(=O)N(Cc1cnn(c1)C)CCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H22N4O5S/c1-17-11-13(10-16-17)12-18(14(20)4-5-15(21)22)8-9-25(23,24)19-6-2-3-7-19/h4-5,10-11H,2-3,6-9,12H2,1H3,(H,21,22)/b5-4+
• InChIKey: JZRVNONSWDREOB-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{[(1-methyl-1H-pyrazol-4-yl)methyl][2-(pyrrolidine-1-sulfonyl)ethyl]carbamoyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{[(1-methylpyrazol-4-yl)methyl][2-(pyrrolidine-1-sulfonyl)ethyl]carbamoyl}prop-2-enoic acid
• Synonyms: (2E)-4-{[(1-Methyl-1H-pyrazol-4-yl)methyl][2-(pyrrolidin-1-ylsulfonyl)ethyl]amino}-4-oxobut-2-enoic acid

Database IDs

• MDL Number: MFCD09846542
• PubChem SID: 162025845
• PubChem CID: 17591928

CALCULATED PROPERTIES

• Acid pKa: 2.9929748
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4712064
• LogD (pH = 7.4): -4.431426
• Log P: -1.2447944
• Molar Refractivity: 103.2947 cm^3
• Polarizability: 35.380802 Å^3
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false