ethyl 5-amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate

C13H12F3N3O2 — CID 12660576

IUPACethyl 5-amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nn(-c2ccccc2)c1N
InChIInChI=1S/C13H12F3N3O2/c1-2-21-12(20)9-10(13(14,15)16)18-19(11(9)17)8-6-4-3-5-7-8/h3-7H,2,17H2,1H3
InChIKeyISLJIXXIIZCBOE-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.65
Rot. Bonds3

About ethyl 5-amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 5-amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 12660576) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is ethyl 5-amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID12660576
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Nameethyl 5-amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nn(-c2ccccc2)c1N
InChIInChI=1S/C13H12F3N3O2/c1-2-21-12(20)9-10(13(14,15)16)18-19(11(9)17)8-6-4-3-5-7-8/h3-7H,2,17H2,1H3
InChIKeyISLJIXXIIZCBOE-UHFFFAOYSA-N
XLogP2.65
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
CID 85270
3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 656964
1-(4-Aminophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
CID 656966
ethyl 5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate
CID 688689
ethyl 5-amino-1-benzyl-3-methyl-1H-pyrazole-4-carboxylate
CID 692341
5-amino-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 10774442
Ethyl 1-(4-aminophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 2808376
3-amino-2,6-diphenylpyrano[4,3-c]pyrazol-4(2H)-one
CID 902166
Ethyl 1-phenyl-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate
CID 2780269
ethyl 5-amino-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate
CID 13802152
5-Methyl-3-(4-trifluoromethyl-phenylamino)-1H-pyrazole-4-carboxylic acid ethyl ester
CID 10710291
Methyl 5-methyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 13663950

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 12660576) is ethyl 5-amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1c(C(F)(F)F)nn(-c2ccccc2)c1N.
What is the InChIKey of ethyl 5-amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is ISLJIXXIIZCBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-2-21-12(20)9-10(13(14,15)16)18-19(11(9)17)8-6-4-3-5-7-8/h3-7H,2,17H2,1H3.
What are the key properties of ethyl 5-amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 5-amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 299.25 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 12660576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).