methyl 5-amino-1-(3-fluorophenyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 124459
• Molecular Formular: C11H10FN3O2
• Molecular Mass: 235.2144032
• Monoisotopic Mass: 235.0757048
• SMILES: c1(c(cnn1c1cc(F)ccc1)C(=O)OC)N
• Canonical SMILES: COC(=O)c1cnn(c1N)c1cccc(c1)F
• InChI: InChI=1S/C11H10FN3O2/c1-17-11(16)9-6-14-15(10(9)13)8-4-2-3-7(12)5-8/h2-6H,13H2,1H3
• InChIKey: QBBRSYOFRZQTBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-1-(3-fluorophenyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: methyl 5-amino-1-(3-fluorophenyl)pyrazole-4-carboxylate
• Synonyms: methyl 5-amino-1-(3-fluorophenyl)-1H-pyrazole-4-carboxylate

Database IDs

• PubChem SID: 162218812
• PubChem CID: 51043311

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.115502
• LogD (pH = 7.4): 2.115607
• Log P: 2.1156082
• Molar Refractivity: 60.6151 cm^3
• Polarizability: 22.683353 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true