methyl 5-chloro-2-[[4-ethyl-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate

C21H19ClF3N3O2 — CID 91545192

IUPACmethyl 5-chloro-2-[[4-ethyl-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate
SMILESCCc1c(C(F)(F)F)nn(-c2ccccc2C)c1Nc1ccc(Cl)cc1C(=O)OC
InChIInChI=1S/C21H19ClF3N3O2/c1-4-14-18(21(23,24)25)27-28(17-8-6-5-7-12(17)2)19(14)26-16-10-9-13(22)11-15(16)20(29)30-3/h5-11,26H,4H2,1-3H3
InChIKeyZZDMDZJAQHNKJL-UHFFFAOYSA-N
MW437.85 g/mol
LogP5.95
Rot. Bonds5

About methyl 5-chloro-2-[[4-ethyl-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate

methyl 5-chloro-2-[[4-ethyl-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate (PubChem CID 91545192) has the molecular formula C21H19ClF3N3O2 and a molecular weight of 437.85 g/mol. Its IUPAC name is methyl 5-chloro-2-[[4-ethyl-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[[4-ethyl-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate
PubChem CID91545192
Molecular FormulaC21H19ClF3N3O2
Molecular Weight437.85 g/mol
Exact Mass437.11
IUPAC Namemethyl 5-chloro-2-[[4-ethyl-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate
SMILESCCc1c(C(F)(F)F)nn(-c2ccccc2C)c1Nc1ccc(Cl)cc1C(=O)OC
InChIInChI=1S/C21H19ClF3N3O2/c1-4-14-18(21(23,24)25)27-28(17-8-6-5-7-12(17)2)19(14)26-16-10-9-13(22)11-15(16)20(29)30-3/h5-11,26H,4H2,1-3H3
InChIKeyZZDMDZJAQHNKJL-UHFFFAOYSA-N
XLogP5.95
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.85
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-((1-(3-Chlorophenyl)-3-methyl-1H-pyrazol-5-yl)amino)benzoic acid
CID 2727740
3-amino-6-(4-chlorophenyl)-7-methyl-2-phenylpyrano[4,3-c]pyrazol-4(2H)-one
CID 1214727
Methyl 2-[[2-[1-(3-chloro-2-methylphenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetyl]amino]benzoate
CID 16026253
2-(5-Anilino-3-methylpyrazol-1-yl)benzoic acid
CID 2381421
2-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]benzoic acid
CID 2727736
2-[[2-(2,6-Dichlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid
CID 2727741
Methyl 2-[[2-(2,5-dimethylphenyl)-4,5-dimethylpyrazol-3-yl]amino]benzoate
CID 163663116
2-[[3-(1,1,2,2,3,3,3-Heptafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid
CID 101342302
2-[[3-(3-Chloro-1,1,2,2,3,3-hexafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid
CID 101342304
4-Chloro-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid
CID 101342305
2-[[3-Tert-butyl-1-(5-fluoro-2-methylphenyl)pyrazol-5-yl]amino]-6-fluorobenzoic acid
CID 10091461
2-[[3-Tert-butyl-1-(5-fluoro-2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 10429037

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[[4-ethyl-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate?
The IUPAC name of methyl 5-chloro-2-[[4-ethyl-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate (CID 91545192) is methyl 5-chloro-2-[[4-ethyl-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[[4-ethyl-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate?
The canonical SMILES for methyl 5-chloro-2-[[4-ethyl-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate is CCc1c(C(F)(F)F)nn(-c2ccccc2C)c1Nc1ccc(Cl)cc1C(=O)OC.
What is the InChIKey of methyl 5-chloro-2-[[4-ethyl-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate?
The InChIKey is ZZDMDZJAQHNKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2/c1-4-14-18(21(23,24)25)27-28(17-8-6-5-7-12(17)2)19(14)26-16-10-9-13(22)11-15(16)20(29)30-3/h5-11,26H,4H2,1-3H3.
What are the key properties of methyl 5-chloro-2-[[4-ethyl-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate?
methyl 5-chloro-2-[[4-ethyl-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate has a molecular weight of 437.85 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[[4-ethyl-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate is sourced from PubChem (CID 91545192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).