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

• ChemBase ID: 16512
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: c1(c(c(n(n1)C)N)C)CC
• Canonical SMILES: CCc1nn(c(c1C)N)C
• InChI: InChI=1S/C7H13N3/c1-4-6-5(2)7(8)10(3)9-6/h4,8H2,1-3H3
• InChIKey: IIMVUQKZPSYYBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1,4-dimethyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-ethyl-2,4-dimethylpyrazol-3-amine
• Synonyms: 3-Ethyl-1,4-dimethyl-1H-pyrazol-5-amine; 5-Ethyl-2,4-dimethyl-2H-pyrazol-3-ylamine; 3-ethyl-1,4-dimethyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 21018-62-2
• MDL Number: MFCD02245567
• PubChem SID: 160979819
• PubChem CID: 1128420

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9837763
• LogD (pH = 7.4): 1.0065007
• Log P: 1.0067984
• Molar Refractivity: 53.1747 cm^3
• Polarizability: 15.397035 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H13N3

DETAILS

Sigma Aldrich - CBR00337

Other Notes
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Legal Information
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