1-propyl-1H-pyrazol-4-amine

• ChemBase ID: 283100
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1n(cc(c1)N)CCC
• Canonical SMILES: CCCn1cc(cn1)N
• InChI: InChI=1S/C6H11N3/c1-2-3-9-5-6(7)4-8-9/h4-5H,2-3,7H2,1H3
• InChIKey: DMDDBNVQWLCYMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-propylpyrazol-4-amine
• Synonyms: 1-propyl-1H-pyrazol-4-amine

Database IDs

• CAS Number: 1006483-43-7
• MDL Number: MFCD04970183
• PubChem SID: 180668631
• PubChem CID: 19620834

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.45147124
• LogD (pH = 7.4): 0.45150977
• Log P: 0.45151028
• Molar Refractivity: 48.9344 cm^3
• Polarizability: 13.716142 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.53

Product Information

• Purity: 95%