ethyl 5-cyclopropyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 265287
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(n[nH]c(c1)C1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc([nH]n1)C1CC1
• InChI: InChI=1S/C9H12N2O2/c1-2-13-9(12)8-5-7(10-11-8)6-3-4-6/h5-6H,2-4H2,1H3,(H,10,11)
• InChIKey: KGGGSOGFJKVURE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-cyclopropyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-cyclopropyl-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 5-cyclopropyl-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD08277218
• PubChem SID: 164321197
• PubChem CID: 8027609

CALCULATED PROPERTIES

• Acid pKa: 10.183152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4468861
• LogD (pH = 7.4): 1.4461982
• Log P: 1.4468957
• Molar Refractivity: 48.4904 cm^3
• Polarizability: 18.162893 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 1.86

Product Information

• Purity: 95%