benzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate

C21H17ClF3N3O3 — CID 59240254

IUPACbenzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C21H17ClF3N3O3/c1-13(20(30)31-12-14-7-3-2-4-8-14)26-19(29)17-11-18(21(23,24)25)27-28(17)16-10-6-5-9-15(16)22/h2-11,13H,12H2,1H3,(H,26,29)/t13-/m0/s1
InChIKeyRTSXZICDCIRKNG-ZDUSSCGKSA-N
MW451.83 g/mol
LogP4.41
Rot. Bonds6

About benzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate

benzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate (PubChem CID 59240254) has the molecular formula C21H17ClF3N3O3 and a molecular weight of 451.83 g/mol. Its IUPAC name is benzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate
PubChem CID59240254
Molecular FormulaC21H17ClF3N3O3
Molecular Weight451.83 g/mol
Exact Mass451.09
IUPAC Namebenzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C21H17ClF3N3O3/c1-13(20(30)31-12-14-7-3-2-4-8-14)26-19(29)17-11-18(21(23,24)25)27-28(17)16-10-6-5-9-15(16)22/h2-11,13H,12H2,1H3,(H,26,29)/t13-/m0/s1
InChIKeyRTSXZICDCIRKNG-ZDUSSCGKSA-N
XLogP4.41
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 ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 59240163
1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 57458230
1-(2-chlorophenyl)-N-[2-chloro-6-(propan-2-yloxycarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 90730308
1-(2-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 71094273
1-(2-chlorophenyl)-N-(2-phenoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 57458628
N-(4-bromophenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59240027
1-(2-chlorophenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 162584761
1-(2-chlorophenyl)-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 57458231
1-(2-chlorophenyl)-N-(5-methyl-1-propan-2-yl-3,4-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 67184829
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate
CID 159209652
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 142753844
ethyl 1-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidine-2-carboxylate
CID 59240234

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate (CID 59240254) is benzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate is C[C@H](NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate?
The InChIKey is RTSXZICDCIRKNG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3/c1-13(20(30)31-12-14-7-3-2-4-8-14)26-19(29)17-11-18(21(23,24)25)27-28(17)16-10-6-5-9-15(16)22/h2-11,13H,12H2,1H3,(H,26,29)/t13-/m0/s1.
What are the key properties of benzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate?
benzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate has a molecular weight of 451.83 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 59240254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).