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

• ChemBase ID: 283213
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: c1(c(cn(n1)C)N)c1ccncc1
• Canonical SMILES: Cn1cc(c(n1)c1ccncc1)N
• InChI: InChI=1S/C9H10N4/c1-13-6-8(10)9(12-13)7-2-4-11-5-3-7/h2-6H,10H2,1H3
• InChIKey: PDPGHKNJMFNIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-methyl-3-(pyridin-4-yl)pyrazol-4-amine
• Synonyms: 1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD20621146
• PubChem SID: 180668744
• PubChem CID: 54581685

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.382615
• LogD (pH = 7.4): 0.3875202
• Log P: 0.38758317
• Molar Refractivity: 62.2691 cm^3
• Polarizability: 20.099201 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.17

Product Information

• Purity: 95%