ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate

C16H17ClF3N3O3 — CID 143045911

IUPACethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2Cl)cc1OCCNCC(F)(F)F
InChIInChI=1S/C16H17ClF3N3O3/c1-2-25-15(24)14-13(26-8-7-21-10-16(18,19)20)9-23(22-14)12-6-4-3-5-11(12)17/h3-6,9,21H,2,7-8,10H2,1H3
InChIKeyPLZVZASCFHXVDQ-UHFFFAOYSA-N
MW391.78 g/mol
LogP3.23
Rot. Bonds8

About ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate

ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate (PubChem CID 143045911) has the molecular formula C16H17ClF3N3O3 and a molecular weight of 391.78 g/mol. Its IUPAC name is ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate
PubChem CID143045911
Molecular FormulaC16H17ClF3N3O3
Molecular Weight391.78 g/mol
Exact Mass391.09
IUPAC Nameethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2Cl)cc1OCCNCC(F)(F)F
InChIInChI=1S/C16H17ClF3N3O3/c1-2-25-15(24)14-13(26-8-7-21-10-16(18,19)20)9-23(22-14)12-6-4-3-5-11(12)17/h3-6,9,21H,2,7-8,10H2,1H3
InChIKeyPLZVZASCFHXVDQ-UHFFFAOYSA-N
XLogP3.23
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.78
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

acetylene;chloromethane;ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate;2-methylbut-2-ene;prop-1-ene
CID 143045910
ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 60519498
ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate
CID 175260189
ethyl 4-amino-1-(3-chloro-2-cyanophenyl)pyrazole-3-carboxylate
CID 107346828
ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate
CID 155291590
ethyl 8-chloroimidazo[1,5-a]pyridine-1-carboxylate
CID 155920993
ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 59240163
ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]pyridazine-3-carboxylate
CID 18579776
ethyl 4-[(5-chlorothiophen-2-yl)methoxy]-1-phenylpyrazole-3-carboxylate
CID 55868050
N-[2-(2,6-dichlorophenoxy)ethyl]-2,2,2-trifluoroethanamine
CID 60690736
ethyl 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753328
ethyl 4-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55868053

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate (CID 143045911) is ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2Cl)cc1OCCNCC(F)(F)F.
What is the InChIKey of ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate?
The InChIKey is PLZVZASCFHXVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3O3/c1-2-25-15(24)14-13(26-8-7-21-10-16(18,19)20)9-23(22-14)12-6-4-3-5-11(12)17/h3-6,9,21H,2,7-8,10H2,1H3.
What are the key properties of ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate?
ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate has a molecular weight of 391.78 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate is sourced from PubChem (CID 143045911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).