(3-methyl-1-propyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 122286
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: c1(c(nn(c1)CCC)C)CN
• Canonical SMILES: CCCn1cc(c(n1)C)CN
• InChI: InChI=1S/C8H15N3/c1-3-4-11-6-8(5-9)7(2)10-11/h6H,3-5,9H2,1-2H3
• InChIKey: YAVQVLJLLOUMIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyl-1-propyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (3-methyl-1-propylpyrazol-4-yl)methanamine
• Synonyms: (3-methyl-1-propyl-1H-pyrazol-4-yl)methanamine

Database IDs

• PubChem SID: 162216639
• PubChem CID: 16394858

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3853922
• LogD (pH = 7.4): -1.1246855
• Log P: 0.5375748
• Molar Refractivity: 57.2989 cm^3
• Polarizability: 17.704605 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true