3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)prop-2-enoic acid
Basic information
- CAS
512809-25-5- Standard SMILES
CCn1ncc(C=CC(=O)O)c1C- InChIKey
YUDAQQKQCULJEW-UHFFFAOYSA-N- Molecular formula
- C9H12N2O2
- Average molar mass
- 180.2 g/mol
- Monoisotopic mass
- 180.08987763
Names & identifiers
- Preferred name
- 3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)prop-2-enoic acid
- IUPAC
- 3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoic acid
- English name
- (E)-3-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-acrylic acid
- Molecular formula
- C9H12N2O2
- Molecular weight
- 180.2
Names & synonyms
3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)prop-2-enoic acid(E)-3-(1-Ethyl-5-methyl-pyrazol-4-yl)prop-2-enoic acidDTXSID701204860AKOS0267264113-(1-ethyl-5-methyl-pyrazol-4-yl)prop-2-enoic acid2-Propenoic acid, 3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-AKOS B000189AKOS PAO-0820ART-CHEM-BB B0001893-(1-ETHYL-5-METHYL-1H-PYRAZOL-4-YL)-ACRYLIC ACID(2E)-3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)acrylic acid(E)-3-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-acrylic acid
Database identifiers
- CAS
512809-25-5- PubChem CID
- 601964
- DTXSID
DTXSID701204860
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 216
Physicochemical properties
- Boiling point
- 333.9 · 333.9±27.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- pka
- 4.18 · 4.18±0.10(Predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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