1-(3-chloropyridin-2-yl)-1H-pyrazol-3-amine

• ChemBase ID: 244467
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: n1(nc(cc1)N)c1ncccc1Cl
• Canonical SMILES: Nc1ccn(n1)c1ncccc1Cl
• InChI: InChI=1S/C8H7ClN4/c9-6-2-1-4-11-8(6)13-5-3-7(10)12-13/h1-5H,(H2,10,12)
• InChIKey: LXLQLBLYRXHAOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropyridin-2-yl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-(3-chloropyridin-2-yl)pyrazol-3-amine
• Synonyms: 1-(3-chloropyridin-2-yl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD14594767
• PubChem SID: 164300377
• PubChem CID: 61177345

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8039775
• LogD (pH = 7.4): 1.8054074
• Log P: 1.8054256
• Molar Refractivity: 52.395 cm^3
• Polarizability: 18.89953 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.977

Product Information

• Purity: 95%