methyl 2-[3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]propanoate

• ChemBase ID: 235918
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: n1(nc(c(c1C)C(C(=O)OC)C)C)c1ncccc1
• Canonical SMILES: COC(=O)C(c1c(C)nn(c1C)c1ccccn1)C
• InChI: InChI=1S/C14H17N3O2/c1-9(14(18)19-4)13-10(2)16-17(11(13)3)12-7-5-6-8-15-12/h5-9H,1-4H3
• InChIKey: NTABNDJETRSZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]propanoate
• IUPAC Traditional name: methyl 2-[3,5-dimethyl-1-(pyridin-2-yl)pyrazol-4-yl]propanoate
• Synonyms: methyl 2-[3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]propanoate

Database IDs

• MDL Number: MFCD17929442
• PubChem SID: 164291828
• PubChem CID: 62096545

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0927725
• LogD (pH = 7.4): 2.0934014
• Log P: 2.0934095
• Molar Refractivity: 72.9687 cm^3
• Polarizability: 27.497635 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.542

Product Information

• Purity: 95%