methyl 5-cyclopropyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 290722
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: O=C(c1c(C2CC2)n(c2ncccc2)nc1)OC
• Canonical SMILES: COC(=O)c1cnn(c1C1CC1)c1ccccn1
• InChI: InChI=1S/C13H13N3O2/c1-18-13(17)10-8-15-16(12(10)9-5-6-9)11-4-2-3-7-14-11/h2-4,7-9H,5-6H2,1H3
• InChIKey: KJDDTEUYLRYFRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1072944-47-8
• PubChem SID: 180676253
• PubChem CID: 46739111

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0626235
• LogD (pH = 7.4): 2.0626566
• Log P: 2.062657
• Molar Refractivity: 66.9447 cm^3
• Polarizability: 25.001228 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%