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

C13H11F3N2O3 — CID 23076384

IUPACethyl 5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C13H11F3N2O3/c1-2-21-12(20)10-7-18(17-11(10)19)9-5-3-8(4-6-9)13(14,15)16/h3-7H,2H2,1H3,(H,17,19)
InChIKeyZJGRSRLRHHLTNC-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.36
Rot. Bonds3

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

ethyl 5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate (PubChem CID 23076384) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is ethyl 5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate
PubChem CID23076384
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Nameethyl 5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C13H11F3N2O3/c1-2-21-12(20)10-7-18(17-11(10)19)9-5-3-8(4-6-9)13(14,15)16/h3-7H,2H2,1H3,(H,17,19)
InChIKeyZJGRSRLRHHLTNC-UHFFFAOYSA-N
XLogP2.36
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-hydroxy-1-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxylate
CID 2740352
Ethyl 3-oxo-2-phenyl-2,3-dihydro-1h-pyrazole-4-carboxylate
CID 223722
5J-040
CID 2806377
ethyl 2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate
CID 2325678
4-Methoxymethyl-1-phenyl-1H-pyrazol-3-ol
CID 14840399
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate
CID 118865541
methyl {5-hydroxy-1-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl}acetate
CID 16460028
Ethyl 3-(4-fluorophenyl)-5-hydroxy-1-phenyl-1H-pyrazole-4-carboxylate
CID 15870544
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate
CID 21275112
ethyl 2-(4-fluorophenyl)-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate
CID 22228038
ethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-1H-pyrazole-4-carboxylate
CID 54329471
ethyl 2-(2,4-difluorophenyl)-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate
CID 58158459

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate (CID 23076384) is ethyl 5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)[nH]c1=O.
What is the InChIKey of ethyl 5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate?
The InChIKey is ZJGRSRLRHHLTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-2-21-12(20)10-7-18(17-11(10)19)9-5-3-8(4-6-9)13(14,15)16/h3-7H,2H2,1H3,(H,17,19).
What are the key properties of ethyl 5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate?
ethyl 5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate has a molecular weight of 300.24 g/mol, XLogP of 2.36, 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-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 23076384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).