1-[(2,3-dichlorophenyl)methyl]-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 250799
• Molecular Formular: C10H10Cl3N3
• Molecular Mass: 278.5655
• Monoisotopic Mass: 276.99403038
• SMILES: n1(c(ccn1)N)Cc1c(c(Cl)ccc1)Cl.Cl
• Canonical SMILES: Clc1cccc(c1Cl)Cn1nccc1N.Cl
• InChI: InChI=1S/C10H9Cl2N3.ClH/c11-8-3-1-2-7(10(8)12)6-15-9(13)4-5-14-15;/h1-5H,6,13H2;1H
• InChIKey: DRPMXLLCBVDAEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07687283
• PubChem SID: 164306709
• PubChem CID: 16269922

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5906405
• LogD (pH = 7.4): 2.5939906
• Log P: 2.5940335
• Molar Refractivity: 73.1373 cm^3
• Polarizability: 23.432148 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.546

Product Information

• Purity: 95%
• Salt Data: HCl