2-[4-(3-methyl-1H-pyrazol-4-yl)phenyl]ethan-1-amine

• ChemBase ID: 5698
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: Cc1n[nH]cc1c1ccc(CCN)cc1
• Canonical SMILES: NCCc1ccc(cc1)c1c[nH]nc1C
• InChI: InChI=1S/C12H15N3/c1-9-12(8-14-15-9)11-4-2-10(3-5-11)6-7-13/h2-5,8H,6-7,13H2,1H3,(H,14,15)
• InChIKey: ILTOXASLQDKYJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-methyl-1H-pyrazol-4-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(3-methyl-1H-pyrazol-4-yl)phenyl]ethanamine
• Synonyms: 2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE

Database IDs

• PubChem SID: 99444541; 160969125
• PubChem CID: 16122634

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.43793
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5389746
• LogD (pH = 7.4): -0.8159247
• Log P: 1.4704549
• Molar Refractivity: 62.7015 cm^3
• Polarizability: 25.050524 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.88
• LOG S: -2.08
• Solubility (Water): 1.66e+00 g/l

DETAILS

DrugBank - DB08070

Drug information: experimental