ethyl 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate

C20H18F3N3O2 — CID 135372388

IUPACethyl 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C20H18F3N3O2/c1-2-28-19(27)13-26-12-14(11-24-26)17-5-3-4-6-18(17)25-16-9-7-15(8-10-16)20(21,22)23/h3-12,25H,2,13H2,1H3
InChIKeyUPTAIXOBTSXVRA-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.88
Rot. Bonds6

About ethyl 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate

ethyl 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate (PubChem CID 135372388) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is ethyl 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
PubChem CID135372388
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Nameethyl 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C20H18F3N3O2/c1-2-28-19(27)13-26-12-14(11-24-26)17-5-3-4-6-18(17)25-16-9-7-15(8-10-16)20(21,22)23/h3-12,25H,2,13H2,1H3
InChIKeyUPTAIXOBTSXVRA-UHFFFAOYSA-N
XLogP4.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate 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 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate (CID 135372388) is ethyl 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of ethyl 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate?
The InChIKey is UPTAIXOBTSXVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-2-28-19(27)13-26-12-14(11-24-26)17-5-3-4-6-18(17)25-16-9-7-15(8-10-16)20(21,22)23/h3-12,25H,2,13H2,1H3.
What are the key properties of ethyl 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate?
ethyl 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate has a molecular weight of 389.38 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 135372388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).