N-methyl-5-(pyridin-2-yl)-1H-pyrazol-3-amine

• ChemBase ID: 279254
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: c1(cc(n[nH]1)NC)c1ncccc1
• Canonical SMILES: CNc1n[nH]c(c1)c1ccccn1
• InChI: InChI=1S/C9H10N4/c1-10-9-6-8(12-13-9)7-4-2-3-5-11-7/h2-6H,1H3,(H2,10,12,13)
• InChIKey: GCXHJAVYNPPWNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-(pyridin-2-yl)-1H-pyrazol-3-amine
• IUPAC Traditional name: N-methyl-5-(pyridin-2-yl)-1H-pyrazol-3-amine
• Synonyms: N-methyl-5-(pyridin-2-yl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD17282956
• PubChem SID: 164335164
• PubChem CID: 54595215

CALCULATED PROPERTIES

• Acid pKa: 14.331723
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0711842
• LogD (pH = 7.4): 1.0799569
• Log P: 1.0800699
• Molar Refractivity: 52.7375 cm^3
• Polarizability: 20.170265 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.696

Product Information

• Purity: 95%