(1-amino-2-chloroethylidene)amino 1,3-dimethyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 85902
• Molecular Formular: C8H11ClN4O2
• Molecular Mass: 230.65154
• Monoisotopic Mass: 230.05705329
• SMILES: n1(c(cc(n1)C)C(=O)O/N=C(\N)/CCl)C
• Canonical SMILES: Cn1nc(cc1C(=O)O/N=C(/CCl)\N)C
• InChI: InChI=1S/C8H11ClN4O2/c1-5-3-6(13(2)11-5)8(14)15-12-7(10)4-9/h3H,4H2,1-2H3,(H2,10,12)
• InChIKey: OXQSBYAUIKMVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-2-chloroethylidene)amino 1,3-dimethyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: (1-amino-2-chloroethylidene)amino 2,5-dimethylpyrazole-3-carboxylate
• Synonyms: 2-chloro-N'-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]oxy}ethanimidamide

Database IDs

• MDL Number: MFCD01934399
• PubChem SID: 162073018
• PubChem CID: 9582879

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24980786
• LogD (pH = 7.4): 0.24999826
• Log P: 0.2500007
• Molar Refractivity: 66.3573 cm^3
• Polarizability: 20.78545 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true