5-amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 39752
• Molecular Formular: C14H15ClN4
• Molecular Mass: 274.7487
• Monoisotopic Mass: 274.09852418
• SMILES: n1n(c(c(c1c1ccc(cc1)Cl)C#N)N)C(C)(C)C
• Canonical SMILES: N#Cc1c(nn(c1N)C(C)(C)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H15ClN4/c1-14(2,3)19-13(17)11(8-16)12(18-19)9-4-6-10(15)7-5-9/h4-7H,17H2,1-3H3
• InChIKey: HKCFCHLGYDCCSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-tert-butyl-3-(4-chlorophenyl)pyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(tert-butyl)-3-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 180903-14-4
• MDL Number: MFCD01935935
• PubChem SID: 161003059
• PubChem CID: 2747447

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2081592
• LogD (pH = 7.4): 3.208641
• Log P: 3.208647
• Molar Refractivity: 88.0113 cm^3
• Polarizability: 30.205246 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156 °C; 154-156°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 97%