1-(1-ethyl-1H-pyrazol-3-yl)ethan-1-amine

• ChemBase ID: 308477
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1c(ccn1CC)C(N)C
• Canonical SMILES: CCn1ccc(n1)C(N)C
• InChI: InChI=1S/C7H13N3/c1-3-10-5-4-7(9-10)6(2)8/h4-6H,3,8H2,1-2H3
• InChIKey: CUFUZDIZPDUDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-pyrazol-3-yl)ethan-1-amine
• IUPAC Traditional name: 1-(1-ethylpyrazol-3-yl)ethanamine
• Synonyms: 1-(1-ethyl-1H-pyrazol-3-yl)ethanamine

Database IDs

• CAS Number: 911788-34-6
• MDL Number: MFCD04969728

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2390969
• LogD (pH = 7.4): -0.70347315
• Log P: 0.5339184
• Molar Refractivity: 52.1551 cm^3
• Polarizability: 15.943037 Å^3
• Polar Surface Area: 43.84 Å^2