1-(1-methyl-1H-pyrazol-4-yl)ethane-1,2-diamine

• ChemBase ID: 242660
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: c1(cn(nc1)C)C(N)CN
• Canonical SMILES: NCC(c1cnn(c1)C)N
• InChI: InChI=1S/C6H12N4/c1-10-4-5(3-9-10)6(8)2-7/h3-4,6H,2,7-8H2,1H3
• InChIKey: HIWAIHBATLLXPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrazol-4-yl)ethane-1,2-diamine
• IUPAC Traditional name: 1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
• Synonyms: 1-(1-methyl-1H-pyrazol-4-yl)ethane-1,2-diamine

Database IDs

• MDL Number: MFCD11503966
• PubChem SID: 164298570
• PubChem CID: 43519509

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.9633374
• LogD (pH = 7.4): -2.8512232
• Log P: -1.2103424
• Molar Refractivity: 51.0548 cm^3
• Polarizability: 15.626666 Å^3
• Polar Surface Area: 69.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.618

Product Information

• Purity: 95%