1-[3-(1H-imidazol-1-yl)propyl]-1H-pyrazol-3-amine

• ChemBase ID: 276627
• Molecular Formular: C9H13N5
• Molecular Mass: 191.23302
• Monoisotopic Mass: 191.11709544
• SMILES: n1c(ccn1CCCn1cncc1)N
• Canonical SMILES: Nc1ccn(n1)CCCn1cncc1
• InChI: InChI=1S/C9H13N5/c10-9-2-6-14(12-9)5-1-4-13-7-3-11-8-13/h2-3,6-8H,1,4-5H2,(H2,10,12)
• InChIKey: QIWSITJPQXJZEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-1-yl)propyl]-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-[3-(imidazol-1-yl)propyl]pyrazol-3-amine
• Synonyms: 1-[3-(1H-imidazol-1-yl)propyl]-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD14679071
• PubChem SID: 164332537
• PubChem CID: 54594274

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40588132
• LogD (pH = 7.4): 0.06478688
• Log P: 0.1335241
• Molar Refractivity: 66.7812 cm^3
• Polarizability: 20.048056 Å^3
• Polar Surface Area: 61.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.428

Product Information

• Purity: 95%