1-(5-chloropyridin-2-yl)-4-methyl-4,5-dihydro-1H-pyrazol-3-amine

• ChemBase ID: 43999
• Molecular Formular: C9H11ClN4
• Molecular Mass: 210.66344
• Monoisotopic Mass: 210.06722405
• SMILES: N1=C(C(CN1c1ncc(cc1)Cl)C)N
• Canonical SMILES: Clc1ccc(nc1)N1N=C(C(C1)C)N
• InChI: InChI=1S/C9H11ClN4/c1-6-5-14(13-9(6)11)8-3-2-7(10)4-12-8/h2-4,6H,5H2,1H3,(H2,11,13)
• InChIKey: FKCDULJMOFQRKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyridin-2-yl)-4-methyl-4,5-dihydro-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-(5-chloropyridin-2-yl)-4-methyl-4,5-dihydropyrazol-3-amine
• Synonyms: 1-(5-Chloro-2-pyridinyl)-4-methyl-4,5-dihydro-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD11100246
• PubChem SID: 162048762
• PubChem CID: 20228179

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58326405
• LogD (pH = 7.4): 0.7987814
• Log P: 1.6508169
• Molar Refractivity: 65.8072 cm^3
• Polarizability: 20.966387 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161 °C; 159-161°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%