methyl 5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 276907
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: c1(c(n(nc1C)C)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C7H9ClN2O2/c1-4-5(7(11)12-3)6(8)10(2)9-4/h1-3H3
• InChIKey: XNOCNVHHKDUYDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
• Synonyms: methyl 5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD04124308
• PubChem SID: 164332817
• PubChem CID: 1474962

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.85496444
• LogD (pH = 7.4): 0.85500777
• Log P: 0.85500836
• Molar Refractivity: 56.3841 cm^3
• Polarizability: 17.13626 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): 0.948

Product Information

• Purity: 95%