methyl 3-(4-formyl-1H-pyrazol-1-yl)propanoate

• ChemBase ID: 58212
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: n1n(cc(c1)C=O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1cc(cn1)C=O
• InChI: InChI=1S/C8H10N2O3/c1-13-8(12)2-3-10-5-7(6-11)4-9-10/h4-6H,2-3H2,1H3
• InChIKey: VXSYKQAXEHHTDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-formyl-1H-pyrazol-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-formylpyrazol-1-yl)propanoate
• Synonyms: Methyl 3-(4-formyl-1H-pyrazol-1-yl)propanoate

Database IDs

• CAS Number: 1215295-99-0
• MDL Number: MFCD14702895
• PubChem SID: 162062975
• PubChem CID: 46779044

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.025522146
• LogD (pH = 7.4): -0.025501939
• Log P: -0.025501681
• Molar Refractivity: 57.0985 cm^3
• Polarizability: 17.255085 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false