1-[(2,4-dichlorophenyl)methyl]-1H-pyrazol-5-amine

• ChemBase ID: 250710
• Molecular Formular: C10H9Cl2N3
• Molecular Mass: 242.10456
• Monoisotopic Mass: 241.01735266
• SMILES: n1(c(ccn1)N)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1nccc1N
• InChI: InChI=1S/C10H9Cl2N3/c11-8-2-1-7(9(12)5-8)6-15-10(13)3-4-14-15/h1-5H,6,13H2
• InChIKey: NQYSFJUBWFLIMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dichlorophenyl)methyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[(2,4-dichlorophenyl)methyl]pyrazol-3-amine
• Synonyms: 1-(2,4-dichlorobenzyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD07686041
• PubChem SID: 164306620
• PubChem CID: 7131395

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5906403
• LogD (pH = 7.4): 2.5939906
• Log P: 2.5940335
• Molar Refractivity: 73.1373 cm^3
• Polarizability: 23.403288 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.666

Product Information

• Purity: 95%