methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amine

• ChemBase ID: 58755
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: n1(ncc(c1)CCCNC)C
• Canonical SMILES: CNCCCc1cnn(c1)C
• InChI: InChI=1S/C8H15N3/c1-9-5-3-4-8-6-10-11(2)7-8/h6-7,9H,3-5H2,1-2H3
• InChIKey: SAGFVAVKFYEIOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amine
• IUPAC Traditional name: methyl[3-(1-methylpyrazol-4-yl)propyl]amine
• Synonyms: N-Methyl-3-(1-methyl-1H-pyrazol-4-yl)propan-1-amine; N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1-propanamine

Database IDs

• CAS Number: 1227465-68-0
• MDL Number: MFCD16556105
• PubChem SID: 162063518
• PubChem CID: 51072172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.534232
• LogD (pH = 7.4): -1.9666271
• Log P: 0.6926846
• Molar Refractivity: 57.5654 cm^3
• Polarizability: 17.710804 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false