Basic information
- CAS
4027-57-0- Standard SMILES
CCOC(=O)c1cc(C)[nH]n1- InChIKey
BOTXQJAHRCGJEG-UHFFFAOYSA-N- Molecular formula
- C7H10N2O2
- Average molar mass
- 154.17 g/mol
- Monoisotopic mass
- 154.07422757
Names & identifiers
- Preferred name
- Ethyl 5-methyl-1H-pyrazole-3-carboxylate
- IUPAC
- ethyl 5-methyl-1H-pyrazole-3-carboxylate
- English name
- Ethyl 3-methyl-1H-pyrazole-5-carboxylate
- Molecular formula
- C7H10N2O2
- Molecular weight
- 154.17
Names & synonyms
Show more names
Database identifiers
- CAS
4027-57-0- PubChem CID
- 77645
- DTXSID
DTXSID50193259- ChEMBL
CHEMBL4635398- UNII
- 55U2A7EN9X
- EC Number
- 223-702-0
- Nikkaji
- J217.843E、J479.011A
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 55 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 149
Physicochemical properties
- Melting point
- 80 · 80-84 °C (lit.)
- Boiling point
- 299.1 · 299.1±20.0 °C(Predicted)
- Density
- 1.171 · 1.171±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 11.6 · 11.60±0.10(Predicted)
- color
- White to Light yellow
- BRN
- 4192 · 4192
- InChI
- InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-5(2)8-9-6/h4H,3H2,1-2H3,(H,8,9)
- InChIKey
- BOTXQJAHRCGJEG-UHFFFAOYSA-N
- SMILES
- N1C(C)=CC(C(OCC)=O)=N1
- CAS DataBase Reference
- 4027 · 4027-57-0(CAS DataBase Reference)
- FDA UNII
- 55 U2A7EN9X · 55U2A7EN9X
- NIST Chemistry Reference
- 3 · 3(5)-methyl-5(3)-ethoxycarbonylpyrazole(4027-57-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29331990 · 29331990
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.
Warning
H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.;There are 3 notifications provided by 3 of 4 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- hs_code
- 29331990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesEthyl 3-Methyl-5-pyrazolecarboxylate is a useful synthetic intermediate. It is used to prepare tetrahydroisoquinoline amide substituted Ph pyrazoles as selective Bcl-2 inhibitors. It is also studies as a hypolipidemic agent.
UsesEthyl 3-methylpyrazole-5-carboxylate may be used to synthesize the following ligands:potassium salt of new dihydrobis(3-carboxyethyl-5-methylpyrazolyl)borate (BpCOOEt,Me)[(3-carboxy-5-methyl-1H-1-pyrazolyl) (3-methyl-5-carboxy-1H-1-pyrazolyl)methane, which readily forms Zn(II) and Cd(II) complexesbis(3-carboxy-5-methyl-1H-1-pyrazolyl)methane, which readily forms Zn(II) and Cd(II) complexes
General DescriptionEthyl 3-methylpyrazole-5-carboxylate can be prepared by reacting ethyl acetylpyruvate and hydrazine.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
Compound notes
Loading…