4-chloro-6-(1H-pyrazol-1-yl)pyrimidin-5-amine

• ChemBase ID: 238385
• Molecular Formular: C7H6ClN5
• Molecular Mass: 195.60904
• Monoisotopic Mass: 195.0311729
• SMILES: c1(c(c(ncn1)Cl)N)n1nccc1
• Canonical SMILES: Clc1ncnc(c1N)n1cccn1
• InChI: InChI=1S/C7H6ClN5/c8-6-5(9)7(11-4-10-6)13-3-1-2-12-13/h1-4H,9H2
• InChIKey: JYWNPMFSFQCQNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(1H-pyrazol-1-yl)pyrimidin-5-amine
• IUPAC Traditional name: 4-chloro-6-(pyrazol-1-yl)pyrimidin-5-amine
• Synonyms: 4-chloro-6-(1H-pyrazol-1-yl)pyrimidin-5-amine

Database IDs

• MDL Number: MFCD17277651
• PubChem SID: 164294295
• PubChem CID: 63021717

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72524816
• LogD (pH = 7.4): 0.72530663
• Log P: 0.7253074
• Molar Refractivity: 51.964 cm^3
• Polarizability: 18.108305 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 0.893

Product Information

• Purity: 95%