5-(chloromethyl)-1-methyl-3-(thiophen-2-yl)-1H-pyrazole

• ChemBase ID: 92575
• Molecular Formular: C9H9ClN2S
• Molecular Mass: 212.69916
• Monoisotopic Mass: 212.01749698
• SMILES: s1c(ccc1)c1nn(c(c1)CCl)C
• Canonical SMILES: ClCc1cc(nn1C)c1cccs1
• InChI: InChI=1S/C9H9ClN2S/c1-12-7(6-10)5-8(11-12)9-3-2-4-13-9/h2-5H,6H2,1H3
• InChIKey: GQMRXNSYTBKJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1-methyl-3-(thiophen-2-yl)-1H-pyrazole
• IUPAC Traditional name: 5-(chloromethyl)-1-methyl-3-(thiophen-2-yl)pyrazole
• Synonyms: 5-(chloromethyl)-1-methyl-3-thien-2-yl-1H-pyrazole; 5-(Chloromethyl)-1-methyl-3-thien-2-yl-1H-pyrazole 97%

Database IDs

• CAS Number: 876316-96-0
• MDL Number: MFCD08435886
• PubChem SID: 162079273
• PubChem CID: 18525812

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7185528
• LogD (pH = 7.4): 2.7185726
• Log P: 2.7185729
• Molar Refractivity: 66.3599 cm^3
• Polarizability: 22.167864 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-97.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%