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

• ChemBase ID: 144283
• Molecular Formular: C7H15N3O
• Molecular Mass: 157.2135
• Monoisotopic Mass: 157.12151212
• SMILES: CCc1c(nn(c1N)C)C.O
• Canonical SMILES: CCc1c(C)nn(c1N)C.O
• InChI: InChI=1S/C7H13N3.H2O/c1-4-6-5(2)9-10(3)7(6)8;/h4,8H2,1-3H3;1H2
• InChIKey: PISAIESLWOANCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13193959
• PubChem SID: 162238498
• PubChem CID: 53398943

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7240343
• LogD (pH = 7.4): 0.75048333
• Log P: 0.7508311
• Molar Refractivity: 53.1488 cm^3
• Polarizability: 15.396774 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H15N3O

DETAILS

Sigma Aldrich - CBR01003

Analysis Note
may contain up to 1 eq water
Other Notes
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Legal Information
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