4-(4-chloro-3-methyl-5-nitro-1H-pyrazol-1-yl)butanoic acid

• ChemBase ID: 37888
• Molecular Formular: C8H10ClN3O4
• Molecular Mass: 247.6357
• Monoisotopic Mass: 247.0359835
• SMILES: c1(n(nc(c1Cl)C)CCCC(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCCn1nc(c(c1[N+](=O)[O-])Cl)C
• InChI: InChI=1S/C8H10ClN3O4/c1-5-7(9)8(12(15)16)11(10-5)4-2-3-6(13)14/h2-4H2,1H3,(H,13,14)
• InChIKey: XDVITRSDRWVJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-3-methyl-5-nitro-1H-pyrazol-1-yl)butanoic acid
• IUPAC Traditional name: 4-(4-chloro-3-methyl-5-nitropyrazol-1-yl)butanoic acid
• Synonyms: 4-(4-Chloro-3-methyl-5-nitro-1H-pyrazol-1-yl)-butanoic acid

Database IDs

• MDL Number: MFCD12028394
• PubChem SID: 161001195
• PubChem CID: 25220762

CALCULATED PROPERTIES

• Acid pKa: 3.1395967
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1651746
• LogD (pH = 7.4): -2.2861586
• Log P: 1.1694531
• Molar Refractivity: 66.4747 cm^3
• Polarizability: 20.90211 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false