ethyl 5-amino-1-(2,3-dimethylphenyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 115535
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: n1(c(c(cn1)C(=O)OCC)N)c1c(c(ccc1)C)C
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1cccc(c1C)C
• InChI: InChI=1S/C14H17N3O2/c1-4-19-14(18)11-8-16-17(13(11)15)12-7-5-6-9(2)10(12)3/h5-8H,4,15H2,1-3H3
• InChIKey: NIXNZOBSQUFJRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(2,3-dimethylphenyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(2,3-dimethylphenyl)pyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-(2,3-dimethylphenyl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD07388493
• PubChem SID: 162100375
• PubChem CID: 33677663

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3564515
• LogD (pH = 7.4): 3.3565557
• Log P: 3.3565571
• Molar Refractivity: 75.2297 cm^3
• Polarizability: 28.334997 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.141

Product Information

• Purity: 95+%