1-(4-chlorophenyl)-3-methyl-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 255652
• Molecular Formular: C10H11Cl2N3
• Molecular Mass: 244.12044
• Monoisotopic Mass: 243.03300273
• SMILES: n1(c(cc(n1)C)N)c1ccc(cc1)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)n1nc(cc1N)C.Cl
• InChI: InChI=1S/C10H10ClN3.ClH/c1-7-6-10(12)14(13-7)9-4-2-8(11)3-5-9;/h2-6H,12H2,1H3;1H
• InChIKey: MFHKLSIPZHHLBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-methyl-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 2-(4-chlorophenyl)-5-methylpyrazol-3-amine hydrochloride
• Synonyms: 1-(4-chlorophenyl)-3-methyl-1H-pyrazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD09971631
• PubChem SID: 164311562
• PubChem CID: 43810588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0430434
• LogD (pH = 7.4): 2.0546937
• Log P: 2.0548441
• Molar Refractivity: 57.7697 cm^3
• Polarizability: 22.150728 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.592

Product Information

• Purity: 95%