ethyl 5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate

C14H14F3N3O2 — CID 58739213

IUPACethyl 5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(N)n(Cc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C14H14F3N3O2/c1-2-22-13(21)11-7-12(18)20(19-11)8-9-5-3-4-6-10(9)14(15,16)17/h3-7H,2,8,18H2,1H3
InChIKeyUOQGNIUVXDLAFL-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.71
Rot. Bonds4

About ethyl 5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate

ethyl 5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate (PubChem CID 58739213) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is ethyl 5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate
PubChem CID58739213
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Nameethyl 5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(N)n(Cc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C14H14F3N3O2/c1-2-22-13(21)11-7-12(18)20(19-11)8-9-5-3-4-6-10(9)14(15,16)17/h3-7H,2,8,18H2,1H3
InChIKeyUOQGNIUVXDLAFL-UHFFFAOYSA-N
XLogP2.71
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-amino-1-(2-fluorobenzyl)-1H-pyrazole-3-carboxylate
CID 11391384
5-Phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 659586
Ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate
CID 154637010
Ethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate
CID 2746987
Ethyl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 2883968
Ethyl 5-amino-1-phenyl-1H-pyrazole-3-carboxylate
CID 23630921
Ethyl 5-amino-1-(2,4-difluorophenyl)-1H-pyrazole-3-carboxylate
CID 14994513
Ethyl 5-amino-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylate
CID 24824594
Ethyl 5-amino-4-cyano-1-(2,4-difluorophenyl)pyrazole-3-carboxylate
CID 82589829
ethyl 1-(p-tolyl)-5-((3-(trifluoromethyl)bicyclo[1.1.1]pentan-1-yl)amino)-1H-pyrazole-3-carboxylate
CID 167313180
ethyl 1-benzyl-5-methyl-1H-pyrazole-3-carboxylate
CID 2755348
ethyl 5-amino-4-methyl-1-phenyl-1H-pyrazole-3-carboxylate
CID 68887576

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate (CID 58739213) is ethyl 5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(N)n(Cc2ccccc2C(F)(F)F)n1.
What is the InChIKey of ethyl 5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate?
The InChIKey is UOQGNIUVXDLAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-2-22-13(21)11-7-12(18)20(19-11)8-9-5-3-4-6-10(9)14(15,16)17/h3-7H,2,8,18H2,1H3.
What are the key properties of ethyl 5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate?
ethyl 5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate has a molecular weight of 313.28 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 58739213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).