ethyl 2-[4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetate

C20H18F3N3O2 — CID 90909025

IUPACethyl 2-[4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(N)cc2)cc1
InChIInChI=1S/C20H18F3N3O2/c1-2-28-19(27)11-13-3-5-14(6-4-13)17-12-18(20(21,22)23)25-26(17)16-9-7-15(24)8-10-16/h3-10,12H,2,11,24H2,1H3
InChIKeyRLPJZHJYRBSQRJ-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.25
Rot. Bonds5

About ethyl 2-[4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetate

ethyl 2-[4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetate (PubChem CID 90909025) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is ethyl 2-[4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetate
PubChem CID90909025
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Nameethyl 2-[4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(N)cc2)cc1
InChIInChI=1S/C20H18F3N3O2/c1-2-28-19(27)11-13-3-5-14(6-4-13)17-12-18(20(21,22)23)25-26(17)16-9-7-15(24)8-10-16/h3-10,12H,2,11,24H2,1H3
InChIKeyRLPJZHJYRBSQRJ-UHFFFAOYSA-N
XLogP4.25
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.25
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetate (CID 90909025) is ethyl 2-[4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(N)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetate?
The InChIKey is RLPJZHJYRBSQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-2-28-19(27)11-13-3-5-14(6-4-13)17-12-18(20(21,22)23)25-26(17)16-9-7-15(24)8-10-16/h3-10,12H,2,11,24H2,1H3.
What are the key properties of ethyl 2-[4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetate?
ethyl 2-[4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetate has a molecular weight of 389.38 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetate is sourced from PubChem (CID 90909025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).