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

• ChemBase ID: 28541
• Molecular Formular: C14H13N3O5
• Molecular Mass: 303.27012
• Monoisotopic Mass: 303.08552053
• SMILES: c1([N+](=O)[O-])cn(nc1)Cc1c(ccc(/C=C/C(=O)O)c1)OC
• Canonical SMILES: COc1ccc(cc1Cn1ncc(c1)[N+](=O)[O-])/C=C/C(=O)O
• InChI: InChI=1S/C14H13N3O5/c1-22-13-4-2-10(3-5-14(18)19)6-11(13)8-16-9-12(7-15-16)17(20)21/h2-7,9H,8H2,1H3,(H,18,19)/b5-3+
• InChIKey: XGUBWDYKUHBGMM-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06801422
• PubChem SID: 160991848
• PubChem CID: 6085053

CALCULATED PROPERTIES

• Acid pKa: 3.4818428
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.06138692
• LogD (pH = 7.4): -1.3100628
• Log P: 2.0707324
• Molar Refractivity: 90.3638 cm^3
• Polarizability: 28.855572 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