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

• ChemBase ID: 122272
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: n1n(c(c(c1)CN)C)CCC
• Canonical SMILES: CCCn1ncc(c1C)CN
• InChI: InChI=1S/C8H15N3/c1-3-4-11-7(2)8(5-9)6-10-11/h6H,3-5,9H2,1-2H3
• InChIKey: PEGJJRHMLRDRAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1-propyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (5-methyl-1-propylpyrazol-4-yl)methanamine
• Synonyms: (5-methyl-1-propyl-1H-pyrazol-4-yl)methanamine

Database IDs

• PubChem SID: 162216625
• PubChem CID: 16394857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3245556
• LogD (pH = 7.4): -1.0885344
• Log P: 0.605766
• Molar Refractivity: 57.8571 cm^3
• Polarizability: 17.706081 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true