1-ethyl-3,5-dimethyl-1H-pyrazol-4-amine

• ChemBase ID: 114827
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1n(c(c(c1C)N)C)CC
• Canonical SMILES: CCn1nc(c(c1C)N)C
• InChI: InChI=1S/C7H13N3/c1-4-10-6(3)7(8)5(2)9-10/h4,8H2,1-3H3
• InChIKey: JXBWTBGYZOVCJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3,5-dimethyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-ethyl-3,5-dimethylpyrazol-4-amine
• Synonyms: 1-Ethyl-3,5-dimethyl-1H-pyrazol-4-ylamine; 1-ethyl-3,5-dimethyl-1H-pyrazol-4-amine

Database IDs

• CAS Number: 63203-90-7
• MDL Number: MFCD02090922
• PubChem SID: 162101099
• PubChem CID: 1125228

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2589052
• LogD (pH = 7.4): 0.2599066
• Log P: 0.25991938
• Molar Refractivity: 54.1516 cm^3
• Polarizability: 15.39797 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.066
• Hydrophobicity(logP): 0.439

Product Information

• Purity: 95%; 95+%