4-(2-chloroethyl)-1H-pyrazole

• ChemBase ID: 307265
• Molecular Formular: C5H7ClN2
• Molecular Mass: 130.57548
• Monoisotopic Mass: 130.02977591
• SMILES: n1[nH]cc(c1)CCCl
• Canonical SMILES: ClCCc1c[nH]nc1
• InChI: InChI=1S/C5H7ClN2/c6-2-1-5-3-7-8-4-5/h3-4H,1-2H2,(H,7,8)
• InChIKey: KBGYVEMTQPFYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroethyl)-1H-pyrazole
• IUPAC Traditional name: 4-(2-chloroethyl)-1H-pyrazole
• Synonyms: 4-(2-chloroethyl)-1H-pyrazole

Database IDs

• CAS Number: 438475-37-7
• MDL Number: MFCD08059907

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1531686
• LogD (pH = 7.4): 1.153331
• Log P: 1.1533331
• Molar Refractivity: 34.3673 cm^3
• Polarizability: 12.592501 Å^3
• Polar Surface Area: 28.68 Å^2