(2E)-3-{4-methoxy-3-[(3-nitro-1H-pyrazol-1-yl)methyl]phenyl}prop-2-enoic acid

• ChemBase ID: 28545
• Molecular Formular: C14H13N3O5
• Molecular Mass: 303.27012
• Monoisotopic Mass: 303.08552053
• SMILES: c1([N+](=O)[O-])nn(cc1)Cc1c(ccc(/C=C/C(=O)O)c1)OC
• Canonical SMILES: COc1ccc(cc1Cn1ccc(n1)[N+](=O)[O-])/C=C/C(=O)O
• InChI: InChI=1S/C14H13N3O5/c1-22-12-4-2-10(3-5-14(18)19)8-11(12)9-16-7-6-13(15-16)17(20)21/h2-8H,9H2,1H3,(H,18,19)/b5-3+
• InChIKey: OTXDSZMWPYUTLD-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{4-methoxy-3-[(3-nitro-1H-pyrazol-1-yl)methyl]phenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl}prop-2-enoic acid
• Synonyms: (2E)-3-{4-Methoxy-3-[(3-nitro-1H-pyrazol-1-yl)-methyl]phenyl}acrylic acid

Database IDs

• MDL Number: MFCD09878863
• PubChem SID: 160991852
• PubChem CID: 25247185

CALCULATED PROPERTIES

• Acid pKa: 3.566601
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.73762786
• LogD (pH = 7.4): -0.68921536
• Log P: 2.66519
• Molar Refractivity: 90.6773 cm^3
• Polarizability: 28.864145 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false