[amino(4-tert-butylphenyl)methylidene]amino 3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)prop-2-enoate

• ChemBase ID: 81623
• Molecular Formular: C19H23ClN4O2
• Molecular Mass: 374.86452
• Monoisotopic Mass: 374.15095368
• SMILES: n1(c(c(c(n1)C)/C=C/C(=O)O/N=C(/c1ccc(cc1)C(C)(C)C)\N)Cl)C
• Canonical SMILES: O=C(/C=C/c1c(C)nn(c1Cl)C)O/N=C(/c1ccc(cc1)C(C)(C)C)\N
• InChI: InChI=1S/C19H23ClN4O2/c1-12-15(17(20)24(5)22-12)10-11-16(25)26-23-18(21)13-6-8-14(9-7-13)19(2,3)4/h6-11H,1-5H3,(H2,21,23)
• InChIKey: QSVXHVBLAGVREF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(4-tert-butylphenyl)methylidene]amino 3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)prop-2-enoate
• IUPAC Traditional name: [amino(4-tert-butylphenyl)methylidene]amino 3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
• Synonyms: O1-[3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)acryloyl]-4-(tert-butyl)benzene-1-carbohydroximamide

Database IDs

• MDL Number: MFCD00122290
• PubChem SID: 162068742
• PubChem CID: 5920379

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0312843
• LogD (pH = 7.4): 4.0492983
• Log P: 4.049533
• Molar Refractivity: 115.6146 cm^3
• Polarizability: 39.26704 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true