3,5-dimethyl-1-propyl-1H-pyrazol-4-amine

• ChemBase ID: 124707
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: n1n(c(c(c1C)N)C)CCC
• Canonical SMILES: CCCn1nc(c(c1C)N)C
• InChI: InChI=1S/C8H15N3/c1-4-5-11-7(3)8(9)6(2)10-11/h4-5,9H2,1-3H3
• InChIKey: XUIRYBSONPAXHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-propyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 3,5-dimethyl-1-propylpyrazol-4-amine
• Synonyms: 3,5-dimethyl-1-propyl-1H-pyrazol-4-amine

Database IDs

• CAS Number: 97893-09-9
• MDL Number: MFCD04970182
• PubChem SID: 162219060
• PubChem CID: 19620833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.781433
• LogD (pH = 7.4): 0.78242904
• Log P: 0.78244174
• Molar Refractivity: 58.6756 cm^3
• Polarizability: 17.238317 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true