5-amino-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carbonitrile

• ChemBase ID: 43417
• Molecular Formular: C10H5ClF3N5
• Molecular Mass: 287.6284096
• Monoisotopic Mass: 287.01855753
• SMILES: c1c(cnc(c1Cl)n1c(c(cn1)C#N)N)C(F)(F)F
• Canonical SMILES: N#Cc1cnn(c1N)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H5ClF3N5/c11-7-1-6(10(12,13)14)4-17-9(7)19-8(16)5(2-15)3-18-19/h1,3-4H,16H2
• InChIKey: QCCPRTLVGONCQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-4-carbonitrile; 3-Amino-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-cyano-1H-pyrazole; 2-[3-Amino-4-cyano-1H-pyrazol-1-yl]-3-chloro-5-(trifluoromethyl)pyridine; 5-Amino-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD10758081
• PubChem SID: 162048180
• PubChem CID: 13373118

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0341113
• LogD (pH = 7.4): 2.0342026
• Log P: 2.0342038
• Molar Refractivity: 63.0301 cm^3
• Polarizability: 22.149366 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216 °C; 214-216°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%