4-(2H-1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)-1H-pyrazol-5-amine

• ChemBase ID: 284992
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c1(c(n[nH]c1N)CC1CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: Nc1[nH]nc(c1c1ccc2c(c1)OCO2)CC1CC1
• InChI: InChI=1S/C14H15N3O2/c15-14-13(10(16-17-14)5-8-1-2-8)9-3-4-11-12(6-9)19-7-18-11/h3-4,6,8H,1-2,5,7H2,(H3,15,16,17)
• InChIKey: GTPYTKHMQAXCJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-5-(cyclopropylmethyl)-2H-pyrazol-3-amine
• Synonyms: 4-(2H-1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD17295375
• PubChem SID: 180670523
• PubChem CID: 55031960

CALCULATED PROPERTIES

• Acid pKa: 14.770174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8941221
• LogD (pH = 7.4): 1.9078438
• Log P: 1.9080216
• Molar Refractivity: 71.168 cm^3
• Polarizability: 28.233543 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.59

Product Information

• Purity: 95%