1-cyclopentyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 31957
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: n1(ncc(c1)C=O)C1CCCC1
• Canonical SMILES: O=Cc1cnn(c1)C1CCCC1
• InChI: InChI=1S/C9H12N2O/c12-7-8-5-10-11(6-8)9-3-1-2-4-9/h5-7,9H,1-4H2
• InChIKey: GIFSSVWQIBHAEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-cyclopentylpyrazole-4-carbaldehyde
• Synonyms: 1-Cyclopentyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 1170364-22-3
• MDL Number: MFCD09701722
• PubChem SID: 160995264
• PubChem CID: 25247758

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4682908
• LogD (pH = 7.4): 1.4683099
• Log P: 1.4683101
• Molar Refractivity: 57.9586 cm^3
• Polarizability: 17.440273 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false