1-(3,5-dichloropyridin-2-yl)-1H-pyrazol-4-amine

• ChemBase ID: 240419
• Molecular Formular: C8H6Cl2N4
• Molecular Mass: 229.06604
• Monoisotopic Mass: 227.99695157
• SMILES: n1(c2ncc(cc2Cl)Cl)ncc(c1)N
• Canonical SMILES: Clc1cnc(c(c1)Cl)n1ncc(c1)N
• InChI: InChI=1S/C8H6Cl2N4/c9-5-1-7(10)8(12-2-5)14-4-6(11)3-13-14/h1-4H,11H2
• InChIKey: SPTWIADVPOGCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichloropyridin-2-yl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-(3,5-dichloropyridin-2-yl)pyrazol-4-amine
• Synonyms: 1-(3,5-dichloropyridin-2-yl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD14594678
• PubChem SID: 164296329
• PubChem CID: 61175443

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8150018
• LogD (pH = 7.4): 1.8150127
• Log P: 1.8150128
• Molar Refractivity: 56.8863 cm^3
• Polarizability: 20.851904 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.698

Product Information

• Purity: 95%