4-ethyl-2,3-dihydro-1H-pyrazol-3-imine; oxalic acid

• ChemBase ID: 288879
• Molecular Formular: C7H11N3O4
• Molecular Mass: 201.17994
• Monoisotopic Mass: 201.07495585
• SMILES: CCc1c[nH][nH]c1=N.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCc1c[nH][nH]c1=N
• 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-2,3-dihydro-1H-pyrazol-3-imine; oxalic acid
• IUPAC Traditional name: 4-ethyl-1,2-dihydropyrazol-3-imine; oxalic acid
• Synonyms: 4-Ethyl-1H-pyrazol-3-amine oxalate

Database IDs

• CAS Number: 1010800-27-7
• MDL Number: MFCD11114053
• PubChem SID: 180674410
• PubChem CID: 42605350

CALCULATED PROPERTIES

• Polarizability: 11.970667 Å^3
• Polar Surface Area: 47.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.6208658
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.2408752
• LogD (pH = 7.4): -1.9017963
• Log P: -0.25217462
• Molar Refractivity: 63.6866 cm^3

PROPERTIES

Product Information

• Purity: 95+%