5-amino-1-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 93863
• Molecular Formular: C10H6ClFN4
• Molecular Mass: 236.6328432
• Monoisotopic Mass: 236.02650211
• SMILES: n1(c2ccc(c(c2)Cl)F)c(c(cn1)C#N)N
• Canonical SMILES: N#Cc1cnn(c1N)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C10H6ClFN4/c11-8-3-7(1-2-9(8)12)16-10(14)6(4-13)5-15-16/h1-3,5H,14H2
• InChIKey: CQCMIVONXGCSME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(3-chloro-4-fluorophenyl)pyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole 97%

Database IDs

• CAS Number: 175135-53-2
• MDL Number: MFCD00052032
• PubChem SID: 162080520
• PubChem CID: 2735888

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9221258
• LogD (pH = 7.4): 1.9222703
• Log P: 1.9222722
• Molar Refractivity: 59.1162 cm^3
• Polarizability: 21.998827 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-154°C

Safety Information

• Storage Warning: Irritant