ethyl 1-[2-oxo-2-[[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]amino]ethyl]triazole-4-carboxylate

C17H15F3N6O3 — CID 122182983

IUPACethyl 1-[2-oxo-2-[[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]amino]ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)Nc2c(-c3ccccc3)n[nH]c2C(F)(F)F)nn1
InChIInChI=1S/C17H15F3N6O3/c1-2-29-16(28)11-8-26(25-22-11)9-12(27)21-14-13(10-6-4-3-5-7-10)23-24-15(14)17(18,19)20/h3-8H,2,9H2,1H3,(H,21,27)(H,23,24)
InChIKeyNQXHVFHOTIJGHH-UHFFFAOYSA-N
MW408.34 g/mol
LogP2.50
Rot. Bonds6

About ethyl 1-[2-oxo-2-[[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]amino]ethyl]triazole-4-carboxylate

ethyl 1-[2-oxo-2-[[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]amino]ethyl]triazole-4-carboxylate (PubChem CID 122182983) has the molecular formula C17H15F3N6O3 and a molecular weight of 408.34 g/mol. Its IUPAC name is ethyl 1-[2-oxo-2-[[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]amino]ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-oxo-2-[[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]amino]ethyl]triazole-4-carboxylate
PubChem CID122182983
Molecular FormulaC17H15F3N6O3
Molecular Weight408.34 g/mol
Exact Mass408.12
IUPAC Nameethyl 1-[2-oxo-2-[[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]amino]ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)Nc2c(-c3ccccc3)n[nH]c2C(F)(F)F)nn1
InChIInChI=1S/C17H15F3N6O3/c1-2-29-16(28)11-8-26(25-22-11)9-12(27)21-14-13(10-6-4-3-5-7-10)23-24-15(14)17(18,19)20/h3-8H,2,9H2,1H3,(H,21,27)(H,23,24)
InChIKeyNQXHVFHOTIJGHH-UHFFFAOYSA-N
XLogP2.50
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 1-[4-[1-(3-acetamidophenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211862
Ethyl 1-[4-[1-(4-acetamidophenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211930
Ethyl 1-[4-[4-(2-acetamidophenyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211951
Ethyl 1-[4-[4-(4-acetamidophenyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132224478
Ethyl 1-[4-[4-(3-acetamidophenyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132224482
1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)triazole-4-carboxamide
CID 56903745
Ethyl 2-[4-[[3-[1-(2-acetyloxyethyl)triazol-4-yl]phenyl]carbamoyl]triazol-1-yl]acetate
CID 71716746
Ethyl 2-[4-[3-[[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate
CID 71717342
Ethyl 2-[4-[4-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate
CID 71719156
Ethyl 2-[4-[[4-[1-(2-acetyloxyethyl)triazol-4-yl]phenyl]carbamoyl]triazol-1-yl]acetate
CID 71719766
Ethyl 2-[4-[3-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate
CID 71719767
2-(4-butyltriazol-1-yl)-N-[5-phenyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide
CID 122182984

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-oxo-2-[[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]amino]ethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-oxo-2-[[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]amino]ethyl]triazole-4-carboxylate (CID 122182983) is ethyl 1-[2-oxo-2-[[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]amino]ethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-oxo-2-[[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]amino]ethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-oxo-2-[[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]amino]ethyl]triazole-4-carboxylate is CCOC(=O)c1cn(CC(=O)Nc2c(-c3ccccc3)n[nH]c2C(F)(F)F)nn1.
What is the InChIKey of ethyl 1-[2-oxo-2-[[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]amino]ethyl]triazole-4-carboxylate?
The InChIKey is NQXHVFHOTIJGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O3/c1-2-29-16(28)11-8-26(25-22-11)9-12(27)21-14-13(10-6-4-3-5-7-10)23-24-15(14)17(18,19)20/h3-8H,2,9H2,1H3,(H,21,27)(H,23,24).
What are the key properties of ethyl 1-[2-oxo-2-[[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]amino]ethyl]triazole-4-carboxylate?
ethyl 1-[2-oxo-2-[[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]amino]ethyl]triazole-4-carboxylate has a molecular weight of 408.34 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-oxo-2-[[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]amino]ethyl]triazole-4-carboxylate is sourced from PubChem (CID 122182983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).