4-ethyl-1H-pyrazol-3-amine; oxalic acid

• ChemBase ID: 66718
• Molecular Formular: C7H11N3O4
• Molecular Mass: 201.17994
• Monoisotopic Mass: 201.07495585
• SMILES: [nH]1nc(c(c1)CC)N.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCc1c[nH]nc1N
• InChI: InChI=1S/C5H9N3.C2H2O4/c1-2-4-3-7-8-5(4)6;3-1(4)2(5)6/h3H,2H2,1H3,(H3,6,7,8);(H,3,4)(H,5,6)
• InChIKey: FVLVDCDPTRTWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1H-pyrazol-3-amine; oxalic acid
• IUPAC Traditional name: 4-ethyl-1H-pyrazol-3-amine; oxalic acid
• Synonyms: 4-Ethyl-1H-pyrazol-3-amine oxalate

Database IDs

• CAS Number: 1010800-27-7
• PubChem SID: 162032454
• PubChem CID: 42605350

CALCULATED PROPERTIES

• Acid pKa: 17.48712
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9912524
• LogD (pH = 7.4): 1.000828
• Log P: 1.0009514
• Molar Refractivity: 34.4015 cm^3
• Polarizability: 11.873324 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%