3-(5-methyl-3-nitro-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 278254
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: c1(nn(c(c1)C)CCC(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCn1nc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C7H9N3O4/c1-5-4-6(10(13)14)8-9(5)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12)
• InChIKey: OYDQGYOBQLXBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-3-nitro-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(5-methyl-3-nitropyrazol-1-yl)propanoic acid
• Synonyms: 3-(5-methyl-3-nitro-1H-pyrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD04967181
• PubChem SID: 164334164
• PubChem CID: 7017066

CALCULATED PROPERTIES

• Acid pKa: 3.1855114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.440792
• LogD (pH = 7.4): -2.5978527
• Log P: 0.850105
• Molar Refractivity: 58.5333 cm^3
• Polarizability: 17.063631 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.215

Product Information

• Purity: 95%