(2E)-3-(dimethylamino)-1-{7-methylpyrazolo[1,5-a]pyrimidin-6-yl}prop-2-en-1-one

• ChemBase ID: 123256
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: n12c(c(cnc1ccn2)C(=O)/C=C/N(C)C)C
• Canonical SMILES: CN(/C=C/C(=O)c1cnc2n(c1C)ncc2)C
• InChI: InChI=1S/C12H14N4O/c1-9-10(11(17)5-7-15(2)3)8-13-12-4-6-14-16(9)12/h4-8H,1-3H3/b7-5+
• InChIKey: WURBBGGNHQXRCF-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-{7-methylpyrazolo[1,5-a]pyrimidin-6-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-{7-methylpyrazolo[1,5-a]pyrimidin-6-yl}prop-2-en-1-one
• Synonyms: (E)-3-(dimethylamino)-1-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 162217609
• PubChem CID: 39000042

CALCULATED PROPERTIES

• Acid pKa: 16.746956
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11333569
• LogD (pH = 7.4): 0.73641044
• Log P: 0.7545094
• Molar Refractivity: 77.6783 cm^3
• Polarizability: 24.314592 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true