ethyl 2-[3-methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate

C21H20F3N3O2 — CID 135371771

IUPACethyl 2-[3-methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)c(C)n1
InChIInChI=1S/C21H20F3N3O2/c1-3-29-20(28)13-27-12-18(14(2)26-27)17-6-4-5-7-19(17)25-16-10-8-15(9-11-16)21(22,23)24/h4-12,25H,3,13H2,1-2H3
InChIKeyJGBZDBMSIFQNOT-UHFFFAOYSA-N
MW403.40 g/mol
LogP5.18
Rot. Bonds6

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

ethyl 2-[3-methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate (PubChem CID 135371771) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is ethyl 2-[3-methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
PubChem CID135371771
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Nameethyl 2-[3-methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)c(C)n1
InChIInChI=1S/C21H20F3N3O2/c1-3-29-20(28)13-27-12-18(14(2)26-27)17-6-4-5-7-19(17)25-16-10-8-15(9-11-16)21(22,23)24/h4-12,25H,3,13H2,1-2H3
InChIKeyJGBZDBMSIFQNOT-UHFFFAOYSA-N
XLogP5.18
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate (CID 135371771) is ethyl 2-[3-methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)c(C)n1.
What is the InChIKey of ethyl 2-[3-methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate?
The InChIKey is JGBZDBMSIFQNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-3-29-20(28)13-27-12-18(14(2)26-27)17-6-4-5-7-19(17)25-16-10-8-15(9-11-16)21(22,23)24/h4-12,25H,3,13H2,1-2H3.
What are the key properties of ethyl 2-[3-methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate?
ethyl 2-[3-methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate has a molecular weight of 403.40 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 135371771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).