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

• ChemBase ID: 25070
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1n(cc(c1)CNC(C)C)CC
• Canonical SMILES: CCn1ncc(c1)CNC(C)C
• InChI: InChI=1S/C9H17N3/c1-4-12-7-9(6-11-12)5-10-8(2)3/h6-8,10H,4-5H2,1-3H3
• InChIKey: KWQPUHNIFAGYSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine
• IUPAC Traditional name: [(1-ethylpyrazol-4-yl)methyl](isopropyl)amine
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]propan-2-amine; N-[(1-Ethyl-1H-pyrazol-4-yl)methyl]-N-isopropylamine

Database IDs

• CAS Number: 1015845-79-0
• MDL Number: MFCD08691485
• PubChem SID: 160988377
• PubChem CID: 28063596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0320313
• LogD (pH = 7.4): -0.73727036
• Log P: 1.0896456
• Molar Refractivity: 62.1254 cm^3
• Polarizability: 19.629818 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