ethyl({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 307408
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1(ncc(c1)CNCC)C(C)C
• Canonical SMILES: CCNCc1cnn(c1)C(C)C
• InChI: InChI=1S/C9H17N3/c1-4-10-5-9-6-11-12(7-9)8(2)3/h6-8,10H,4-5H2,1-3H3
• InChIKey: QTNNIOCDNJUFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: ethyl[(1-isopropylpyrazol-4-yl)methyl]amine
• Synonyms: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]ethanamine

Database IDs

• CAS Number: 1007520-65-1
• MDL Number: MFCD08700733

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0091245
• LogD (pH = 7.4): -0.65397143
• Log P: 1.0896456
• Molar Refractivity: 62.1254 cm^3
• Polarizability: 19.629658 Å^3
• Polar Surface Area: 29.85 Å^2