1-methyl-3-propyl-1H-pyrazol-5-amine

• ChemBase ID: 246589
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: c1(n(nc(c1)CCC)C)N
• Canonical SMILES: CCCc1nn(c(c1)N)C
• InChI: InChI=1S/C7H13N3/c1-3-4-6-5-7(8)10(2)9-6/h5H,3-4,8H2,1-2H3
• InChIKey: MBEYCURLTGQATH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-propyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-methyl-5-propylpyrazol-3-amine
• Synonyms: 1-methyl-3-propyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD11209675
• PubChem SID: 164302499
• PubChem CID: 15135791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91548467
• LogD (pH = 7.4): 0.9376555
• Log P: 0.9379456
• Molar Refractivity: 52.7345 cm^3
• Polarizability: 15.473882 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 0.799

Product Information

• Purity: 95%