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

• ChemBase ID: 121033
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1(c(c(cn1)C(=O)OC)C)c1ncccn1
• Canonical SMILES: COC(=O)c1cnn(c1C)c1ncccn1
• InChI: InChI=1S/C10H10N4O2/c1-7-8(9(15)16-2)6-13-14(7)10-11-4-3-5-12-10/h3-6H,1-2H3
• InChIKey: QDBILUUWRAEARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215386
• PubChem CID: 60174769

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0173723
• LogD (pH = 7.4): 1.0173782
• Log P: 1.0173783
• Molar Refractivity: 58.205 cm^3
• Polarizability: 21.208447 Å^3
• Polar Surface Area: 69.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true