2-[4-(methoxycarbonyl)-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 283749
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: c1(cn(nc1)CC(=O)O)C(=O)OC
• Canonical SMILES: COC(=O)c1cn(nc1)CC(=O)O
• InChI: InChI=1S/C7H8N2O4/c1-13-7(12)5-2-8-9(3-5)4-6(10)11/h2-3H,4H2,1H3,(H,10,11)
• InChIKey: UEOSRBCHENJRND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methoxycarbonyl)-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [4-(methoxycarbonyl)pyrazol-1-yl]acetic acid
• Synonyms: 2-[4-(methoxycarbonyl)-1H-pyrazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD06805387
• PubChem SID: 180669280
• PubChem CID: 19576734

CALCULATED PROPERTIES

• Acid pKa: 3.0687687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5211492
• LogD (pH = 7.4): -3.5838869
• Log P: -0.11743385
• Molar Refractivity: 53.0713 cm^3
• Polarizability: 15.965034 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0010

Product Information

• Purity: 95%