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

• ChemBase ID: 44002
• Molecular Formular: C9H11ClN4
• Molecular Mass: 210.66344
• Monoisotopic Mass: 210.06722405
• SMILES: N1(N=C(CC1C)N)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)N1N=C(CC1C)N
• InChI: InChI=1S/C9H11ClN4/c1-6-4-8(11)13-14(6)9-3-2-7(10)5-12-9/h2-3,5-6H,4H2,1H3,(H2,11,13)
• InChIKey: UVBPMYBQHDMKKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11100248
• PubChem SID: 162048765
• PubChem CID: 20228191

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.68322915
• LogD (pH = 7.4): 0.73339707
• Log P: 1.5244056
• Molar Refractivity: 65.6515 cm^3
• Polarizability: 20.966352 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C; 168-170°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%