methyl 3-(4-formyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoate

• ChemBase ID: 57629
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: n1(c(c(c(n1)C)C=O)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1nc(c(c1C)C=O)C
• InChI: InChI=1S/C10H14N2O3/c1-7-9(6-13)8(2)12(11-7)5-4-10(14)15-3/h6H,4-5H2,1-3H3
• InChIKey: NDUFFKJPKSHLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-formyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoate
• Synonyms: Methyl 3-(4-formyl-3,5-dimethyl-1H-pyrazol-1-yl)-propanoate; methyl 3-(4-formyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoate

Database IDs

• MDL Number: MFCD12405235
• PubChem SID: 162062392
• PubChem CID: 30491482

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.30475911
• LogD (pH = 7.4): 0.30542135
• Log P: 0.30542982
• Molar Refractivity: 66.8397 cm^3
• Polarizability: 20.754732 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.745

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%