(1-ethyl-3-methyl-1H-pyrazol-5-yl)methanamine

• ChemBase ID: 74665
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1c(cc(n1CC)CN)C
• Canonical SMILES: NCc1cc(nn1CC)C
• InChI: InChI=1S/C7H13N3/c1-3-10-7(5-8)4-6(2)9-10/h4H,3,5,8H2,1-2H3
• InChIKey: CRKVANJUTCKFTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethyl-3-methyl-1H-pyrazol-5-yl)methanamine
• IUPAC Traditional name: (2-ethyl-5-methylpyrazol-3-yl)methanamine
• Synonyms: 5-Aminomethyl-1-ethyl-3-methylpyrazole

Database IDs

• MDL Number: MFCD04035706
• PubChem SID: 162039584
• PubChem CID: 23005592

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.888746
• LogD (pH = 7.4): -1.4153926
• Log P: -0.06494644
• Molar Refractivity: 52.6524 cm^3
• Polarizability: 15.862282 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true