(2E)-3-{2,5-dimethyl-1-[1-(propan-2-yl)-1H-pyrazol-5-yl]-1H-pyrrol-3-yl}prop-2-enoic acid

• ChemBase ID: 244933
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(n2c(cc(c2C)/C=C/C(=O)O)C)n(ncc1)C(C)C
• Canonical SMILES: OC(=O)/C=C/c1cc(n(c1C)c1ccnn1C(C)C)C
• InChI: InChI=1S/C15H19N3O2/c1-10(2)18-14(7-8-16-18)17-11(3)9-13(12(17)4)5-6-15(19)20/h5-10H,1-4H3,(H,19,20)/b6-5+
• InChIKey: ATGHYWSNYXMWQZ-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{2,5-dimethyl-1-[1-(propan-2-yl)-1H-pyrazol-5-yl]-1H-pyrrol-3-yl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[1-(2-isopropylpyrazol-3-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[1-(1-isopropyl-1H-pyrazol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]acrylic acid

Database IDs

• MDL Number: MFCD06382871
• PubChem SID: 164300843
• PubChem CID: 2474336

CALCULATED PROPERTIES

• Acid pKa: 4.212409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5456454
• LogD (pH = 7.4): -1.1972821
• Log P: 1.6151881
• Molar Refractivity: 100.4358 cm^3
• Polarizability: 29.273623 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.462

Product Information

• Purity: 95%