2-[3-(methoxycarbonyl)-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 283732
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: c1(nn(CC(=O)O)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccn(n1)CC(=O)O
• InChI: InChI=1S/C7H8N2O4/c1-13-7(12)5-2-3-9(8-5)4-6(10)11/h2-3H,4H2,1H3,(H,10,11)
• InChIKey: OLLOYPUWGNSGSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(methoxycarbonyl)-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(methoxycarbonyl)pyrazol-1-yl]acetic acid
• Synonyms: 2-[3-(methoxycarbonyl)-1H-pyrazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD09473477
• PubChem SID: 180669263
• PubChem CID: 25247544

CALCULATED PROPERTIES

• Acid pKa: 3.141908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2633777
• LogD (pH = 7.4): -3.3867192
• Log P: 0.06841647
• Molar Refractivity: 52.6993 cm^3
• Polarizability: 15.970271 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%