methyl 4-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoate

C21H17ClF3N3O3 — CID 33248556

IUPACmethyl 4-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)cc1
InChIInChI=1S/C21H17ClF3N3O3/c1-31-20(30)14-7-5-13(6-8-14)9-10-26-19(29)17-12-27-28(18(17)21(23,24)25)16-4-2-3-15(22)11-16/h2-8,11-12H,9-10H2,1H3,(H,26,29)
InChIKeyIJCHUYNALJFDRK-UHFFFAOYSA-N
MW451.83 g/mol
LogP4.30
Rot. Bonds6

About methyl 4-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoate

methyl 4-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoate (PubChem CID 33248556) has the molecular formula C21H17ClF3N3O3 and a molecular weight of 451.83 g/mol. Its IUPAC name is methyl 4-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoate
PubChem CID33248556
Molecular FormulaC21H17ClF3N3O3
Molecular Weight451.83 g/mol
Exact Mass451.09
IUPAC Namemethyl 4-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)cc1
InChIInChI=1S/C21H17ClF3N3O3/c1-31-20(30)14-7-5-13(6-8-14)9-10-26-19(29)17-12-27-28(18(17)21(23,24)25)16-4-2-3-15(22)11-16/h2-8,11-12H,9-10H2,1H3,(H,26,29)
InChIKeyIJCHUYNALJFDRK-UHFFFAOYSA-N
XLogP4.30
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.83
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

1-(3-chlorophenyl)-N-[2-(3-chlorophenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46642923
1-(3-chlorophenyl)-N-[2-(3,5-difluorophenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 52817908
1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33123277
1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33103491
1-(3-chlorophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 32535150
1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 33331621
N-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 33159882
N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31810667
N-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 90814630
1-(4-chlorophenyl)-N-[2-(3-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91583772
1-(4-chlorophenyl)-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18226723
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 32937999

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoate (CID 33248556) is methyl 4-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc(CCNC(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoate?
The InChIKey is IJCHUYNALJFDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3/c1-31-20(30)14-7-5-13(6-8-14)9-10-26-19(29)17-12-27-28(18(17)21(23,24)25)16-4-2-3-15(22)11-16/h2-8,11-12H,9-10H2,1H3,(H,26,29).
What are the key properties of methyl 4-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoate?
methyl 4-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoate has a molecular weight of 451.83 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 33248556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).