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

• ChemBase ID: 14209
• Molecular Formular: C7H14ClN3
• Molecular Mass: 175.65916
• Monoisotopic Mass: 175.08762514
• SMILES: n1(c(c(c(n1)C)N)C)CC.Cl
• Canonical SMILES: CCn1nc(c(c1C)N)C.Cl
• InChI: InChI=1S/C7H13N3.ClH/c1-4-10-6(3)7(8)5(2)9-10;/h4,8H2,1-3H3;1H
• InChIKey: SRANIUDNZXPTQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06800680
• PubChem SID: 160977516
• PubChem CID: 44630941

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false