methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase ID: 58140
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: n1c(cc([nH]1)CCC)CNC
• Canonical SMILES: CCCc1[nH]nc(c1)CNC
• InChI: InChI=1S/C8H15N3/c1-3-4-7-5-8(6-9-2)11-10-7/h5,9H,3-4,6H2,1-2H3,(H,10,11)
• InChIKey: QHTGTJHONGTEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC Traditional name: methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• Synonyms: N-Methyl-1-(5-propyl-1H-pyrazol-3-yl)methanamine

Database IDs

• CAS Number: 880361-74-0
• MDL Number: MFCD16680706; MFCD05864523
• PubChem SID: 162062903
• PubChem CID: 579935

CALCULATED PROPERTIES

• Acid pKa: 14.372387
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5998166
• LogD (pH = 7.4): 0.11365998
• Log P: 1.083903
• Molar Refractivity: 46.7459 cm^3
• Polarizability: 17.788094 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false