ethyl 1,3-dimethyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]pyrazole-5-carboxylate

C18H20F3N3O3 — CID 54145058

IUPACethyl 1,3-dimethyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C=NOC(C)c2cccc(C(F)(F)F)c2)c(C)nn1C
InChIInChI=1S/C18H20F3N3O3/c1-5-26-17(25)16-15(11(2)23-24(16)4)10-22-27-12(3)13-7-6-8-14(9-13)18(19,20)21/h6-10,12H,5H2,1-4H3
InChIKeyODTVJTYHXLEFKL-UHFFFAOYSA-N
MW383.37 g/mol
LogP4.04
Rot. Bonds6

About ethyl 1,3-dimethyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]pyrazole-5-carboxylate

ethyl 1,3-dimethyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]pyrazole-5-carboxylate (PubChem CID 54145058) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is ethyl 1,3-dimethyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dimethyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]pyrazole-5-carboxylate
PubChem CID54145058
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Nameethyl 1,3-dimethyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C=NOC(C)c2cccc(C(F)(F)F)c2)c(C)nn1C
InChIInChI=1S/C18H20F3N3O3/c1-5-26-17(25)16-15(11(2)23-24(16)4)10-22-27-12(3)13-7-6-8-14(9-13)18(19,20)21/h6-10,12H,5H2,1-4H3
InChIKeyODTVJTYHXLEFKL-UHFFFAOYSA-N
XLogP4.04
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide
CID 172966190
ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate
CID 66290861
(1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one
CID 59868630
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
1-[3-(trifluoromethyl)phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105141485
ethyl 2-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanoate
CID 61498388
ethyl 5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 46743357
ethyl N-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]carbamate
CID 6902840
(2E)-2-methoxyimino-N-methyl-2-[2-[(Z)-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]iminomethyl]phenyl]acetamide
CID 101019202
(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide
CID 21338870
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
CID 60723433
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate
CID 70376561

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dimethyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1,3-dimethyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]pyrazole-5-carboxylate (CID 54145058) is ethyl 1,3-dimethyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1,3-dimethyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1,3-dimethyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]pyrazole-5-carboxylate is CCOC(=O)c1c(C=NOC(C)c2cccc(C(F)(F)F)c2)c(C)nn1C.
What is the InChIKey of ethyl 1,3-dimethyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]pyrazole-5-carboxylate?
The InChIKey is ODTVJTYHXLEFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-5-26-17(25)16-15(11(2)23-24(16)4)10-22-27-12(3)13-7-6-8-14(9-13)18(19,20)21/h6-10,12H,5H2,1-4H3.
What are the key properties of ethyl 1,3-dimethyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]pyrazole-5-carboxylate?
ethyl 1,3-dimethyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]pyrazole-5-carboxylate has a molecular weight of 383.37 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dimethyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]pyrazole-5-carboxylate is sourced from PubChem (CID 54145058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).