methyl 1-(5-chloro-3-fluoropyridin-2-yl)-5-cyclopropyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 290726
• Molecular Formular: C13H11ClFN3O2
• Molecular Mass: 295.6967432
• Monoisotopic Mass: 295.05238251
• SMILES: O=C(c1c(C2CC2)n(c2ncc(Cl)cc2F)nc1)OC
• Canonical SMILES: COC(=O)c1cnn(c1C1CC1)c1ncc(cc1F)Cl
• InChI: InChI=1S/C13H11ClFN3O2/c1-20-13(19)9-6-17-18(11(9)7-2-3-7)12-10(15)4-8(14)5-16-12/h4-7H,2-3H2,1H3
• InChIKey: DTJAOOKEVRXVBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(5-chloro-3-fluoropyridin-2-yl)-5-cyclopropyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: methyl 1-(5-chloro-3-fluoropyridin-2-yl)-5-cyclopropylpyrazole-4-carboxylate
• Synonyms: Methyl 1-(5-chloro-3-fluoropyridin-2-yl)-5-cyclopropyl-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 1150164-42-3
• PubChem SID: 180676257
• PubChem CID: 46739260

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8093975
• LogD (pH = 7.4): 2.8094037
• Log P: 2.8094037
• Molar Refractivity: 71.9659 cm^3
• Polarizability: 26.704422 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%