4-[4-(1-aminoethyl)-5-methyl-1H-pyrazol-1-yl]benzonitrile

• ChemBase ID: 285891
• Molecular Formular: C13H14N4
• Molecular Mass: 226.27706
• Monoisotopic Mass: 226.12184647
• SMILES: n1(c(c(cn1)C(N)C)C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)n1ncc(c1C)C(N)C
• InChI: InChI=1S/C13H14N4/c1-9(15)13-8-16-17(10(13)2)12-5-3-11(7-14)4-6-12/h3-6,8-9H,15H2,1-2H3
• InChIKey: VBPOLTCBZHSYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-aminoethyl)-5-methyl-1H-pyrazol-1-yl]benzonitrile
• IUPAC Traditional name: 4-[4-(1-aminoethyl)-5-methylpyrazol-1-yl]benzonitrile
• Synonyms: 4-[4-(1-aminoethyl)-5-methyl-1H-pyrazol-1-yl]benzonitrile

Database IDs

• MDL Number: MFCD11621796
• PubChem SID: 180671422
• PubChem CID: 43259447

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3075297
• LogD (pH = 7.4): -0.21731004
• Log P: 1.6570653
• Molar Refractivity: 68.1832 cm^3
• Polarizability: 26.220943 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.309

Product Information

• Purity: 95%