ethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-1H-pyrazole-4-carboxylate

C13H9Cl2F3N2O3 — CID 54329471

IUPACethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)[nH]c1=O
InChIInChI=1S/C13H9Cl2F3N2O3/c1-2-23-12(22)7-5-20(19-11(7)21)10-8(14)3-6(4-9(10)15)13(16,17)18/h3-5H,2H2,1H3,(H,19,21)
InChIKeySXHUTXLAPXHLQW-UHFFFAOYSA-N
MW369.13 g/mol
LogP3.67
Rot. Bonds3

About ethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-1H-pyrazole-4-carboxylate

ethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-1H-pyrazole-4-carboxylate (PubChem CID 54329471) has the molecular formula C13H9Cl2F3N2O3 and a molecular weight of 369.13 g/mol. Its IUPAC name is ethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-1H-pyrazole-4-carboxylate
PubChem CID54329471
Molecular FormulaC13H9Cl2F3N2O3
Molecular Weight369.13 g/mol
Exact Mass367.99
IUPAC Nameethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)[nH]c1=O
InChIInChI=1S/C13H9Cl2F3N2O3/c1-2-23-12(22)7-5-20(19-11(7)21)10-8(14)3-6(4-9(10)15)13(16,17)18/h3-5H,2H2,1H3,(H,19,21)
InChIKeySXHUTXLAPXHLQW-UHFFFAOYSA-N
XLogP3.67
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.13
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-1H-pyrazole-4-carboxylate (CID 54329471) is ethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)[nH]c1=O.
What is the InChIKey of ethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-1H-pyrazole-4-carboxylate?
The InChIKey is SXHUTXLAPXHLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2O3/c1-2-23-12(22)7-5-20(19-11(7)21)10-8(14)3-6(4-9(10)15)13(16,17)18/h3-5H,2H2,1H3,(H,19,21).
What are the key properties of ethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-1H-pyrazole-4-carboxylate?
ethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-1H-pyrazole-4-carboxylate has a molecular weight of 369.13 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 54329471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).