3-{3-carbamoyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid

• ChemBase ID: 259109
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: c12n(ncc1C(=O)N)c(c(c(n2)C)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1C)ncc2C(=O)N
• InChI: InChI=1S/C12H14N4O3/c1-6-8(3-4-10(17)18)7(2)16-12(15-6)9(5-14-16)11(13)19/h5H,3-4H2,1-2H3,(H2,13,19)(H,17,18)
• InChIKey: FLRMXXLPCZWEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-carbamoyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• IUPAC Traditional name: 3-{3-carbamoyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• Synonyms: 3-{3-carbamoyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid

Database IDs

• MDL Number: MFCD11857944
• PubChem SID: 164315019
• PubChem CID: 39870955

CALCULATED PROPERTIES

• Acid pKa: 3.6275733
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9526314
• LogD (pH = 7.4): -3.4166274
• Log P: -0.08313864
• Molar Refractivity: 78.5018 cm^3
• Polarizability: 24.90871 Å^3
• Polar Surface Area: 110.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 - 284°C
• Hydrophobicity(logP): 0.523

Product Information

• Purity: 95%