1-(pyridin-4-ylmethyl)-1H-pyrazol-4-amine

• ChemBase ID: 266902
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1(ncc(c1)N)Cc1ccncc1
• Canonical SMILES: Nc1cnn(c1)Cc1ccncc1
• InChI: InChI=1S/C9H10N4/c10-9-5-12-13(7-9)6-8-1-3-11-4-2-8/h1-5,7H,6,10H2
• InChIKey: CJIHPWPQPCVINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-ylmethyl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-(pyridin-4-ylmethyl)pyrazol-4-amine
• Synonyms: 1-(pyridin-4-ylmethyl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD11128186
• PubChem SID: 164322812
• PubChem CID: 28373930

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10650226
• LogD (pH = 7.4): 0.07589057
• Log P: 0.07898061
• Molar Refractivity: 62.1175 cm^3
• Polarizability: 18.72549 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.067

Product Information

• Purity: 95%