ethyl 1-(4-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C13H12F3N3O2 — CID 2808376

IUPACethyl 1-(4-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(N)cc2)c1C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c1-2-21-12(20)10-7-18-19(11(10)13(14,15)16)9-5-3-8(17)4-6-9/h3-7H,2,17H2,1H3
InChIKeyFBVMBKURYFZUDE-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.65
Rot. Bonds3

About ethyl 1-(4-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(4-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 2808376) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is ethyl 1-(4-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID2808376
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Nameethyl 1-(4-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(N)cc2)c1C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c1-2-21-12(20)10-7-18-19(11(10)13(14,15)16)9-5-3-8(17)4-6-9/h3-7H,2,17H2,1H3
InChIKeyFBVMBKURYFZUDE-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 1-(4-aminophenyl)-5-(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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 2808376) is ethyl 1-(4-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(N)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(4-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is FBVMBKURYFZUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-2-21-12(20)10-7-18-19(11(10)13(14,15)16)9-5-3-8(17)4-6-9/h3-7H,2,17H2,1H3.
What are the key properties of ethyl 1-(4-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(4-aminophenyl)-5-(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 1-(4-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 2808376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).