3-methyl-1-(pyridin-4-ylmethyl)-1H-pyrazol-5-amine

• ChemBase ID: 17394
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1(c(cc(n1)C)N)Cc1ccncc1
• Canonical SMILES: Cc1nn(c(c1)N)Cc1ccncc1
• InChI: InChI=1S/C10H12N4/c1-8-6-10(11)14(13-8)7-9-2-4-12-5-3-9/h2-6H,7,11H2,1H3
• InChIKey: JVANFUCPPCNEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(pyridin-4-ylmethyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-2-(pyridin-4-ylmethyl)pyrazol-3-amine
• Synonyms: 5-Methyl-2-pyridin-4-ylmethyl-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD07186470
• PubChem SID: 160980701
• PubChem CID: 3161319

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10851263
• LogD (pH = 7.4): 0.29654977
• Log P: 0.2996418
• Molar Refractivity: 65.9623 cm^3
• Polarizability: 20.48381 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false