Ethyl 5-methyl-1H-pyrazole-3-carboxylate

HCID 77645

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

Ethyl 5-methyl-1H-pyrazole-3-carboxylateEINECS 223-702-0DTXSID50193259NSC 44006NSC 62433RefChem:595815DTXCID10115750223-702-04027-57-0Ethyl 3-methyl-1H-pyrazole-5-carboxylateEthyl 3-methylpyrazole-5-carboxylate1226862-09-4
Show more names
AKOS PAO-0427BUTTPARK 29\06-793-methylpyrazole-5-ethyl formate3-Ethoxycarbonyl-5-methylpyrazoleETHYL 3-METHYL-5-PYRAZOLECARBOXYLATEEthyl3-Methylpyrazole-5-carboxylate>
1H-Pyrazole-3-carboxylic acid, 5-methyl-, ethyl ester5-Methyl-1H-pyrazole-3-carboxylic acid ethyl esterMFCD000525145-Methyl-2H-pyrazole-3-carboxylic acid ethyl esterEthyl 5-methylpyrazole-3-carboxylateUNII-55U2A7EN9X55U2A7EN9XCHEMBL4635398

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

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)

Safety & regulation

GHS classification

GHS Classification · 6 items

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

Hazard Classes and CategoriesAcute Tox. 4 (25%);Acute Tox. 4 (25%);Skin Irrit. 2 (75%);Eye Irrit. 2A (75%);Acute Tox. 4 (25%);STOT SE 3 (75%)

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

Chemistry & industry

Applications · 3 items

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.

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Related reactions

19 records

Compound notes

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