1-ethyl-5-methyl-1H-pyrazol-3-amine

• ChemBase ID: 122128
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1n(c(cc1N)C)CC
• Canonical SMILES: Cc1cc(nn1CC)N
• InChI: InChI=1S/C6H11N3/c1-3-9-5(2)4-6(7)8-9/h4H,3H2,1-2H3,(H2,7,8)
• InChIKey: MAGGRXZKFUAOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-methyl-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-ethyl-5-methylpyrazol-3-amine
• Synonyms: 1-ethyl-5-methyl-1H-pyrazol-3-amine; 1-Ethyl-5-methyl-1H-pyrazol-3-amine

Database IDs

• CAS Number: 956364-46-8
• MDL Number: MFCD04970043
• PubChem SID: 162216481
• PubChem CID: 6485384

CALCULATED PROPERTIES

• Molar Refractivity: 49.8736 cm^3
• Polarizability: 13.6302595 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7043105
• LogD (pH = 7.4): 0.7227663
• Log P: 0.7230067

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H11N3

DETAILS

Sigma Aldrich - CBR00033

Other Notes
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