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

C20H18F3N3O2 — CID 135372846

IUPACethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H18F3N3O2/c1-2-28-19(27)13-26-12-14(11-24-26)17-8-3-4-9-18(17)25-16-7-5-6-15(10-16)20(21,22)23/h3-12,25H,2,13H2,1H3
InChIKeyHSNAMRWKWIQLFQ-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.88
Rot. Bonds6

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

ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate (PubChem CID 135372846) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
PubChem CID135372846
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Nameethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H18F3N3O2/c1-2-28-19(27)13-26-12-14(11-24-26)17-8-3-4-9-18(17)25-16-7-5-6-15(10-16)20(21,22)23/h3-12,25H,2,13H2,1H3
InChIKeyHSNAMRWKWIQLFQ-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

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Related Compounds

Ethyl 2-[3-methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
CID 135371771
Ethyl 2-[5-methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
CID 135372204
Ethyl 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
CID 135372388
2-[4-[2-[4-(Trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetic acid
CID 135372578
2-[4-[2-[4-(Trifluoromethyl)anilino]phenyl]pyrazol-1-yl]ethanol
CID 142468276
N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-methoxy-2-butanamine
CID 16192377
Ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]triazol-1-yl]acetate
CID 135372092
2-[3-Methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]ethanol
CID 135372391
2-[5-Methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]ethanol
CID 135372596
Ethyl 2-[5-methyl-4-[2-[3-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
CID 135373196
methyl N-methyl-N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}glycinate
CID 26321383
methyl N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylglycinate
CID 42528122

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate (CID 135372846) is ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate?
The InChIKey is HSNAMRWKWIQLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-2-28-19(27)13-26-12-14(11-24-26)17-8-3-4-9-18(17)25-16-7-5-6-15(10-16)20(21,22)23/h3-12,25H,2,13H2,1H3.
What are the key properties of ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate?
ethyl 2-[4-[2-[3-(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-[3-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 135372846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).