ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate

C14H10F6N2O3 — CID 118865541

IUPACethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C14H10F6N2O3/c1-2-25-12(24)10-6-21-22(11(10)23)9-4-7(13(15,16)17)3-8(5-9)14(18,19)20/h3-6,21H,2H2,1H3
InChIKeyLMNNEXLZKIKVPL-UHFFFAOYSA-N
MW368.23 g/mol
LogP3.38
Rot. Bonds3

About ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate

ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate (PubChem CID 118865541) has the molecular formula C14H10F6N2O3 and a molecular weight of 368.23 g/mol. Its IUPAC name is ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate
PubChem CID118865541
Molecular FormulaC14H10F6N2O3
Molecular Weight368.23 g/mol
Exact Mass368.06
IUPAC Nameethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C14H10F6N2O3/c1-2-25-12(24)10-6-21-22(11(10)23)9-4-7(13(15,16)17)3-8(5-9)14(18,19)20/h3-6,21H,2H2,1H3
InChIKeyLMNNEXLZKIKVPL-UHFFFAOYSA-N
XLogP3.38
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-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

Ethyl 3-oxo-2-phenyl-2,3-dihydro-1h-pyrazole-4-carboxylate
CID 223722
ethyl 2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate
CID 2325678
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylate
CID 2726365
N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-5-oxo-1H-pyrazole-4-carboxamide
CID 145981824
methyl 1-[3,5-di(trifluoromethyl)phenyl]-5-hydroxy-1H-pyrazole-3-carboxylate
CID 2738975
ethyl 2-(4-fluorophenyl)-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate
CID 22228038
Ethyl 3-hydroxy-1-(4-(trifluoromethyl)phenyl)-1H-pyrazole-4-carboxylate
CID 23076384
ethyl 2-(2,4-difluorophenyl)-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate
CID 58158459
Ethyl 2-(2,4-difluorophenyl)-3-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 69499837
Ethyl 2-(2,4-difluorophenyl)-3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 69502242
Methyl 2-[1-(3,5-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]-3,3,3-trifluoropropanoate
CID 91386000
methyl 2-(4-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate
CID 102180736

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate (CID 118865541) is ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate is CCOC(=O)c1c[nH]n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O.
What is the InChIKey of ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate?
The InChIKey is LMNNEXLZKIKVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N2O3/c1-2-25-12(24)10-6-21-22(11(10)23)9-4-7(13(15,16)17)3-8(5-9)14(18,19)20/h3-6,21H,2H2,1H3.
What are the key properties of ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate?
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate has a molecular weight of 368.23 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 118865541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).