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

• ChemBase ID: 92558
• Molecular Formular: C9H7ClN2OS
• Molecular Mass: 226.68268
• Monoisotopic Mass: 225.99676153
• SMILES: s1c(ccc1)c1nn(c(c1)C(=O)Cl)C
• Canonical SMILES: ClC(=O)c1cc(nn1C)c1cccs1
• InChI: InChI=1S/C9H7ClN2OS/c1-12-7(9(10)13)5-6(11-12)8-3-2-4-14-8/h2-5H,1H3
• InChIKey: RWNPHTCQXYXZQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl chloride
• IUPAC Traditional name: 2-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl chloride
• Synonyms: 1-Methyl-3-thien-2-yl-1H-pyrazole-5-carbonyl chloride 97%

Database IDs

• CAS Number: 876316-45-9
• MDL Number: MFCD08271955
• PubChem SID: 162079256
• PubChem CID: 18525808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3222418
• LogD (pH = 7.4): 2.3222432
• Log P: 2.3222432
• Molar Refractivity: 67.6077 cm^3
• Polarizability: 22.296278 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112.5-114°C