ethyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

C12H12N2O3 — CID 4056539

IUPACethyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-11(15)14(13-10)9-6-4-3-5-7-9/h3-8,13H,2H2,1H3
InChIKeyDCCIFKZACWAKSD-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.34
Rot. Bonds3

About ethyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

ethyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 4056539) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is ethyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
PubChem CID4056539
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Nameethyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-11(15)14(13-10)9-6-4-3-5-7-9/h3-8,13H,2H2,1H3
InChIKeyDCCIFKZACWAKSD-UHFFFAOYSA-N
XLogP1.34
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-hydroxy-1-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxylate
CID 2740352
methyl (5-hydroxy-1-phenyl-1H-pyrazol-3-yl)acetate
CID 715399
Ethyl 3-oxo-2-phenyl-2,3-dihydro-1h-pyrazole-4-carboxylate
CID 223722
5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 9167391
ethyl 1-(4-chlorophenyl)-5-hydroxy-4-methyl-1H-pyrazole-3-carboxylate
CID 851392
methyl 3-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
CID 2738974
1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 21520729
Ethyl 3-(p-acetamidoanilino)crotonate
CID 759385
Propyl 5-hydroxy-3-methyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 117588124
methyl 2-(3,5-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 2738980
methyl 5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 2748711
(E)-ethyl 4-oxo-4-(phenylamino)but-2-enoate
CID 13411557

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate (CID 4056539) is ethyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(=O)n(-c2ccccc2)[nH]1.
What is the InChIKey of ethyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is DCCIFKZACWAKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-11(15)14(13-10)9-6-4-3-5-7-9/h3-8,13H,2H2,1H3.
What are the key properties of ethyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
ethyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 4056539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).