ethyl 1-(2,2,2-trifluoroethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]pyrazole-4-carboxylate

C16H13F6N3O3 — CID 56697523

IUPACethyl 1-(2,2,2-trifluoroethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(F)(F)F)c1NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F6N3O3/c1-2-28-14(27)11-7-23-25(8-15(17,18)19)12(11)24-13(26)9-4-3-5-10(6-9)16(20,21)22/h3-7H,2,8H2,1H3,(H,24,26)
InChIKeyRZLDHNVJCWGUKY-UHFFFAOYSA-N
MW409.29 g/mol
LogP3.89
Rot. Bonds5

About ethyl 1-(2,2,2-trifluoroethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]pyrazole-4-carboxylate

ethyl 1-(2,2,2-trifluoroethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]pyrazole-4-carboxylate (PubChem CID 56697523) has the molecular formula C16H13F6N3O3 and a molecular weight of 409.29 g/mol. Its IUPAC name is ethyl 1-(2,2,2-trifluoroethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,2,2-trifluoroethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]pyrazole-4-carboxylate
PubChem CID56697523
Molecular FormulaC16H13F6N3O3
Molecular Weight409.29 g/mol
Exact Mass409.09
IUPAC Nameethyl 1-(2,2,2-trifluoroethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(F)(F)F)c1NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F6N3O3/c1-2-28-14(27)11-7-23-25(8-15(17,18)19)12(11)24-13(26)9-4-3-5-10(6-9)16(20,21)22/h3-7H,2,8H2,1H3,(H,24,26)
InChIKeyRZLDHNVJCWGUKY-UHFFFAOYSA-N
XLogP3.89
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-(2,2,3,3,4,4,4-heptafluorobutanamido)-1-phenyl-1H-pyrazole-4-carboxylate
CID 1756117
Ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 44574689
Ethyl 5-[(2,4-dichlorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 2807863
ethyl 5-amino-1-benzyl-1H-pyrazole-4-carboxylate
CID 785810
ethyl 5-[(2-methylbenzoyl)amino]-1-phenyl-1H-pyrazole-4-carboxylate
CID 872379
Ethyl 5-(benzylcarbamoylamino)-1-methylpyrazole-4-carboxylate
CID 44574654
Ethyl 5-benzamido-1-[2-(benzoyloxy)ethyl]-1H-pyrazole-4-carboxylate
CID 6620111
Ethyl 5-(3-fluorobenzamido)-1-[2-(3-fluorobenzoyloxy)ethyl]-1H-pyrazole-4-carboxylate
CID 12005147
Pyrazole-4-carboxylic acid, 5-(3,4-dihydro-4-oxoquinazolin-3-yl)-1-methyl-, ethyl ester
CID 3064533
Pyrazole-4-carboxylic acid, 5-(3,4-dihydro-2-methyl-4-oxoquinazolin-3-yl)-1-methyl-, ethyl ester, monohydrate
CID 3064534
Pyrazole-4-carboxylic acid, 5-(3,4-dihydro-2-ethyl-4-oxoquinazolin-3-yl)-1-methyl-, ethyl ester
CID 3064535
5-(4-Methyl-benzoylamino)-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 719913

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,2,2-trifluoroethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2,2,2-trifluoroethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]pyrazole-4-carboxylate (CID 56697523) is ethyl 1-(2,2,2-trifluoroethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,2,2-trifluoroethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2,2,2-trifluoroethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(F)(F)F)c1NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 1-(2,2,2-trifluoroethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]pyrazole-4-carboxylate?
The InChIKey is RZLDHNVJCWGUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6N3O3/c1-2-28-14(27)11-7-23-25(8-15(17,18)19)12(11)24-13(26)9-4-3-5-10(6-9)16(20,21)22/h3-7H,2,8H2,1H3,(H,24,26).
What are the key properties of ethyl 1-(2,2,2-trifluoroethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]pyrazole-4-carboxylate?
ethyl 1-(2,2,2-trifluoroethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]pyrazole-4-carboxylate has a molecular weight of 409.29 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,2,2-trifluoroethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]pyrazole-4-carboxylate is sourced from PubChem (CID 56697523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).