ethyl 5-amino-1-(2-methylphenyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 274398
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: n1(c(c(cn1)C(=O)OCC)N)c1c(C)cccc1
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1ccccc1C
• InChI: InChI=1S/C13H15N3O2/c1-3-18-13(17)10-8-15-16(12(10)14)11-7-5-4-6-9(11)2/h4-8H,3,14H2,1-2H3
• InChIKey: VOMUXXDJTPDWTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07388490
• PubChem SID: 164330308
• PubChem CID: 13802175

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.84303
• LogD (pH = 7.4): 2.8431344
• Log P: 2.8431356
• Molar Refractivity: 70.1885 cm^3
• Polarizability: 26.571486 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.553

Product Information

• Purity: 95%