(1-ethyl-5-methyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 57098
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1(c(c(cn1)CN)C)CC
• Canonical SMILES: NCc1cnn(c1C)CC
• InChI: InChI=1S/C7H13N3/c1-3-10-6(2)7(4-8)5-9-10/h5H,3-4,8H2,1-2H3
• InChIKey: WYHPBQDJDVJZBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethyl-5-methyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (1-ethyl-5-methylpyrazol-4-yl)methanamine
• Synonyms: 1-(1-ethyl-5-methyl-1H-pyrazol-4-yl)methanamine; [(1-Ethyl-5-methyl-1H-pyrazol-4-yl)methyl]amine

Database IDs

• CAS Number: 898046-26-9
• MDL Number: MFCD02253771
• PubChem SID: 162061861
• PubChem CID: 7022221

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.847126
• LogD (pH = 7.4): -1.6112686
• Log P: 0.083243586
• Molar Refractivity: 53.3331 cm^3
• Polarizability: 15.863096 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false