2-(1,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine

• ChemBase ID: 239049
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1n(c(c(c1)CCN)C)C
• Canonical SMILES: Cc1c(CCN)cnn1C
• InChI: InChI=1S/C7H13N3/c1-6-7(3-4-8)5-9-10(6)2/h5H,3-4,8H2,1-2H3
• InChIKey: YNTQEKWDMRIOLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1,5-dimethylpyrazol-4-yl)ethanamine
• Synonyms: 2-(1,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD08449791
• PubChem SID: 164294959
• PubChem CID: 23005859

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9875207
• LogD (pH = 7.4): -2.186015
• Log P: 0.015096838
• Molar Refractivity: 53.3395 cm^3
• Polarizability: 15.787797 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.463

Product Information

• Purity: 95%