4-chloro-5-methyl-1H-pyrazole

• ChemBase ID: 58190
• Molecular Formular: C4H5ClN2
• Molecular Mass: 116.5489
• Monoisotopic Mass: 116.01412585
• SMILES: [nH]1c(c(cn1)Cl)C
• Canonical SMILES: Clc1cn[nH]c1C
• InChI: InChI=1S/C4H5ClN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7)
• InChIKey: LCDKUXJKMAFCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methyl-1H-pyrazole; 4-chloro-3-methyl-1H-pyrazole
• IUPAC Traditional name: 4-chloro-3-methyl-2H-pyrazole; 4-chloro-3-methyl-1H-pyrazole
• Synonyms: 4-Chloro-5-methyl-1H-pyrazole; 4-Chloro-3-methyl-1H-pyrazole

Database IDs

• CAS Number: 1092682-87-5; 15878-08-7
• MDL Number: MFCD01693485; MFCD00514185
• PubChem SID: 162062953
• PubChem CID: 204169

CALCULATED PROPERTIES

• Acid pKa: 14.374241
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0125865
• LogD (pH = 7.4): 1.0128413
• Log P: 1.0128447
• Molar Refractivity: 29.1417 cm^3
• Polarizability: 10.843079 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.447

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 96%