[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine

• ChemBase ID: 25103
• Molecular Formular: C11H21N3
• Molecular Mass: 195.30454
• Monoisotopic Mass: 195.17354769
• SMILES: c1(c(n(nc1C)CC)C)CNC(C)C
• Canonical SMILES: CCn1nc(c(c1C)CNC(C)C)C
• InChI: InChI=1S/C11H21N3/c1-6-14-10(5)11(9(4)13-14)7-12-8(2)3/h8,12H,6-7H2,1-5H3
• InChIKey: GXNCLALLNYAZSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine
• IUPAC Traditional name: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](isopropyl)amine
• Synonyms: N-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-isopropylamine; N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]propan-2-amine

Database IDs

• MDL Number: MFCD08691483
• PubChem SID: 160988410
• PubChem CID: 28063594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7165399
• LogD (pH = 7.4): -0.46852583
• Log P: 1.4205772
• Molar Refractivity: 71.8666 cm^3
• Polarizability: 23.156778 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