2-(4-bromo-3-cyclopropyl-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 283504
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: c1(nn(cc1Br)CC(=O)O)C1CC1
• Canonical SMILES: OC(=O)Cn1cc(c(n1)C1CC1)Br
• InChI: InChI=1S/C8H9BrN2O2/c9-6-3-11(4-7(12)13)10-8(6)5-1-2-5/h3,5H,1-2,4H2,(H,12,13)
• InChIKey: DLIOLRMWZAEYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-3-cyclopropyl-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (4-bromo-3-cyclopropylpyrazol-1-yl)acetic acid
• Synonyms: 2-(4-bromo-3-cyclopropyl-1H-pyrazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD04970945
• PubChem SID: 180669035
• PubChem CID: 19576771

CALCULATED PROPERTIES

• Acid pKa: 2.82897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.172474
• LogD (pH = 7.4): -1.9424514
• Log P: 1.190025
• Molar Refractivity: 60.6595 cm^3
• Polarizability: 19.118013 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.53

Product Information

• Purity: 95%