3-(3-aminopropyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 254746
• Molecular Formular: C13H15N5S
• Molecular Mass: 273.3567
• Monoisotopic Mass: 273.10481651
• SMILES: c1(c2c([nH]nc2CCCN)N)nc2c(s1)cccc2
• Canonical SMILES: NCCCc1n[nH]c(c1c1nc2c(s1)cccc2)N
• InChI: InChI=1S/C13H15N5S/c14-7-3-5-9-11(12(15)18-17-9)13-16-8-4-1-2-6-10(8)19-13/h1-2,4,6H,3,5,7,14H2,(H3,15,17,18)
• InChIKey: YHCLQAVKRVLZRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505368
• PubChem SID: 164310656
• PubChem CID: 39869478

CALCULATED PROPERTIES

• Acid pKa: 12.822487
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5913346
• LogD (pH = 7.4): -1.0606805
• Log P: 1.4357053
• Molar Refractivity: 87.277 cm^3
• Polarizability: 30.83085 Å^3
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 313 - 315°C
• Hydrophobicity(logP): 1.499

Product Information

• Purity: 95%