ethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate

C12H11ClN2O3 — CID 58158628

IUPACethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(-c2ccccc2Cl)c1=O
InChIInChI=1S/C12H11ClN2O3/c1-2-18-12(17)8-7-14-15(11(8)16)10-6-4-3-5-9(10)13/h3-7,14H,2H2,1H3
InChIKeyUNEKZTVOVSFNHD-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.00
Rot. Bonds3

About ethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate

ethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate (PubChem CID 58158628) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is ethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate
PubChem CID58158628
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Nameethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(-c2ccccc2Cl)c1=O
InChIInChI=1S/C12H11ClN2O3/c1-2-18-12(17)8-7-14-15(11(8)16)10-6-4-3-5-9(10)13/h3-7,14H,2H2,1H3
InChIKeyUNEKZTVOVSFNHD-UHFFFAOYSA-N
XLogP2.00
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate (CID 58158628) is ethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate is CCOC(=O)c1c[nH]n(-c2ccccc2Cl)c1=O.
What is the InChIKey of ethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate?
The InChIKey is UNEKZTVOVSFNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-2-18-12(17)8-7-14-15(11(8)16)10-6-4-3-5-9(10)13/h3-7,14H,2H2,1H3.
What are the key properties of ethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate?
ethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate has a molecular weight of 266.68 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 58158628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).