[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]amino N-(propan-2-yl)carbamate

• ChemBase ID: 81510
• Molecular Formular: C10H15ClN4O2
• Molecular Mass: 258.7047
• Monoisotopic Mass: 258.08835342
• SMILES: n1(c(c(c(n1)C)/C=N/OC(=O)NC(C)C)Cl)C
• Canonical SMILES: CC(NC(=O)O/N=C/c1c(C)nn(c1Cl)C)C
• InChI: InChI=1S/C10H15ClN4O2/c1-6(2)13-10(16)17-12-5-8-7(3)14-15(4)9(8)11/h5-6H,1-4H3,(H,13,16)
• InChIKey: RTMCMPHAPMVBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]amino N-(propan-2-yl)carbamate
• IUPAC Traditional name: [(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]amino N-isopropylcarbamate
• Synonyms: 5-chloro-4-[({[(isopropylamino)carbonyl]oxy}imino)methyl]-1,3-dimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD00121979
• PubChem SID: 162068629
• PubChem CID: 9582168

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.3797638
• LogD (pH = 7.4): 1.3799158
• Log P: 1.37992
• Molar Refractivity: 76.6568 cm^3
• Polarizability: 24.515026 Å^3
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.639629
• H Acceptors: 3
• H Donor: 1