Ethyl 3-oxo-2-phenyl-2,3-dihydro-1h-pyrazole-4-carboxylate

HCID 223722
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Basic information

CAS
30588-33-1
Standard SMILES
CCOC(=O)c1c[nH]n(-c2ccccc2)c1=O
InChIKey
RWFAFMVYYSHQLZ-UHFFFAOYSA-N
Molecular formula
C12H12N2O3
Average molar mass
232.23 g/mol
Monoisotopic mass
232.08479224

Names & identifiers

Preferred name
Ethyl 3-oxo-2-phenyl-2,3-dihydro-1h-pyrazole-4-carboxylate
IUPAC
ethyl 3-oxo-2-phenyl-1H-pyrazole-4-carboxylate
English name
1H-Pyrazole-4-carboxylicacid, 5-hydroxy-1-phenyl-, ethyl ester
Molecular formula
C12H12N2O3
Molecular weight
232.24

Names & synonyms

30588-33-1ethyl 3-oxo-2-phenyl-2,3-dihydro-1h-pyrazole-4-carboxylateethyl 5-hydroxy-1-phenylpyrazole-4-carboxylateethyl 5-hydroxy-1-phenyl-1H-pyrazole-4-carboxylate88585-32-4ethyl 3-oxo-2-phenyl-1H-pyrazole-4-carboxylateMFCD012416771H-Pyrazole-4-carboxylic acid, 2,5-dihydro-5-oxo-1-phenyl-, ethyl esterNSC11628Enamine_0018464-Ethoxycarbonyl-1-phenyl-3-pyrazolin-5-oneMLS000774762
Show more names
1H-Pyrazole-4-carboxylicacid, 5-hydroxy-1-phenyl-, ethyl ester3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylic acid ethyl ester
SCHEMBL199471SCHEMBL798337CHEMBL3145056DTXSID20952870DTXSID40279197RWFAFMVYYSHQLZ-UHFFFAOYSA-NHMS1399D20HMS2768B09

Database identifiers

CAS
30588-33-1、88585-32-4
PubChem CID
223722
DTXSID
DTXSID40279197
ChEMBL
CHEMBL3145056

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
58.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
4
Heavy atoms
17

Experimental & physicochemical properties

Solubility30.2 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point
118 °C · 118 °C
Boiling point
355.7 · 355.7±22.0 °C(Predicted)
Density
1.25 · 1.25±0.1 g/cm3(Predicted)
pka
8.72 · 8.72±0.28(Predicted)
Symbol(GHS)
7 · GHS07
Signal word
Warning

Safety & regulation

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P280-P305+P351+P338

Chemistry & industry

Suppliers7 total

苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
上海药禾平生物医药科技有限公司57540919 13120888836 · [email protected]

Related reactions

9 records
New reaction record

Compound notes

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