4-(pyridin-3-yl)-1H-pyrazol-5-amine

• ChemBase ID: 76989
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: [nH]1c(c(c2cccnc2)cn1)N
• Canonical SMILES: Nc1[nH]ncc1c1cccnc1
• InChI: InChI=1S/C8H8N4/c9-8-7(5-11-12-8)6-2-1-3-10-4-6/h1-5H,(H3,9,11,12)
• InChIKey: XFTJTKIDLRCJBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(pyridin-3-yl)-2H-pyrazol-3-amine
• Synonyms: 4-(Pyridin-3-yl)-1H-pyrazol-5-amine; 3-(3-Amino-1H-pyrazol-4-yl)pyridine; 5-Amino-4-(pyridin-3-yl)-1H-pyrazole

Database IDs

• CAS Number: 40545-68-4
• MDL Number: MFCD07357373
• PubChem SID: 162041888
• PubChem CID: 16740467

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.712744
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.07049032
• LogD (pH = 7.4): -0.033153053
• Log P: -0.032652203
• Molar Refractivity: 46.6784 cm^3
• Polarizability: 18.332039 Å^3
• Polar Surface Area: 67.59 Å^2

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon