methyl 4-bromo-5-cyclopropyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 245150
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: c1(c(c([nH]n1)C1CC1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c(c1Br)C1CC1
• InChI: InChI=1S/C8H9BrN2O2/c1-13-8(12)7-5(9)6(10-11-7)4-2-3-4/h4H,2-3H2,1H3,(H,10,11)
• InChIKey: GKNCRSJAAPEFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-5-cyclopropyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-bromo-5-cyclopropyl-1H-pyrazole-3-carboxylate
• Synonyms: methyl 4-bromo-5-cyclopropyl-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD16103387
• PubChem SID: 164301060
• PubChem CID: 61795670

CALCULATED PROPERTIES

• Acid pKa: 9.247157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8587643
• LogD (pH = 7.4): 1.85286
• Log P: 1.8588403
• Molar Refractivity: 51.3646 cm^3
• Polarizability: 19.333065 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.832

Product Information

• Purity: 95%