1-[2-(diethylamino)ethyl]-1H-pyrazol-4-amine

• ChemBase ID: 118090
• Molecular Formular: C9H18N4
• Molecular Mass: 182.26602
• Monoisotopic Mass: 182.1531466
• SMILES: n1n(cc(c1)N)CCN(CC)CC
• Canonical SMILES: CCN(CCn1ncc(c1)N)CC
• InChI: InChI=1S/C9H18N4/c1-3-12(4-2)5-6-13-8-9(10)7-11-13/h7-8H,3-6,10H2,1-2H3
• InChIKey: MWQSJRTXOKYCHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(diethylamino)ethyl]-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-[2-(diethylamino)ethyl]pyrazol-4-amine
• Synonyms: 1-[2-(diethylamino)ethyl]-1H-pyrazol-4-amine dihydrochloride; 1-[2-(Diethylamino)ethyl]-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD09965619
• PubChem SID: 162089749
• PubChem CID: 42281880

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0495732
• LogD (pH = 7.4): -1.6813198
• Log P: 0.30444035
• Molar Refractivity: 67.1781 cm^3
• Polarizability: 20.76627 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.232
• Hydrophobicity(logP): 0.788

Product Information

• Purity: 95%; 95+%
• Salt Data: 2 HCl