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

C12H12N2O3 — CID 555789

IUPACethyl 5-oxo-2-phenyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(=O)[nH]n1-c1ccccc1
InChIInChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-11(15)13-14(10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,15)
InChIKeyZICSNTBKDUHAMA-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.34
Rot. Bonds3

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

ethyl 5-oxo-2-phenyl-1H-pyrazole-3-carboxylate (PubChem CID 555789) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is ethyl 5-oxo-2-phenyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-2-phenyl-1H-pyrazole-3-carboxylate
PubChem CID555789
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Nameethyl 5-oxo-2-phenyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(=O)[nH]n1-c1ccccc1
InChIInChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-11(15)13-14(10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,15)
InChIKeyZICSNTBKDUHAMA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-2-phenyl-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-oxo-2-phenyl-1H-pyrazole-3-carboxylate (CID 555789) is ethyl 5-oxo-2-phenyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-oxo-2-phenyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-oxo-2-phenyl-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(=O)[nH]n1-c1ccccc1.
What is the InChIKey of ethyl 5-oxo-2-phenyl-1H-pyrazole-3-carboxylate?
The InChIKey is ZICSNTBKDUHAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-11(15)13-14(10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,15).
What are the key properties of ethyl 5-oxo-2-phenyl-1H-pyrazole-3-carboxylate?
ethyl 5-oxo-2-phenyl-1H-pyrazole-3-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 5-oxo-2-phenyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 555789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).