ethyl (2R)-2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-sulfanylpropanoate

C11H13BrF3N3O3S — CID 19268224

IUPACethyl (2R)-2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)c1nn(C)c(C(F)(F)F)c1Br
InChIInChI=1S/C11H13BrF3N3O3S/c1-3-21-10(20)5(4-22)16-9(19)7-6(12)8(11(13,14)15)18(2)17-7/h5,22H,3-4H2,1-2H3,(H,16,19)/t5-/m0/s1
InChIKeyORPWASQEOZTKSV-YFKPBYRVSA-N
MW404.21 g/mol
LogP1.79
Rot. Bonds5

About ethyl (2R)-2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-sulfanylpropanoate

ethyl (2R)-2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-sulfanylpropanoate (PubChem CID 19268224) has the molecular formula C11H13BrF3N3O3S and a molecular weight of 404.21 g/mol. Its IUPAC name is ethyl (2R)-2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-sulfanylpropanoate
PubChem CID19268224
Molecular FormulaC11H13BrF3N3O3S
Molecular Weight404.21 g/mol
Exact Mass402.98
IUPAC Nameethyl (2R)-2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)c1nn(C)c(C(F)(F)F)c1Br
InChIInChI=1S/C11H13BrF3N3O3S/c1-3-21-10(20)5(4-22)16-9(19)7-6(12)8(11(13,14)15)18(2)17-7/h5,22H,3-4H2,1-2H3,(H,16,19)/t5-/m0/s1
InChIKeyORPWASQEOZTKSV-YFKPBYRVSA-N
XLogP1.79
TPSA73.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate
CID 19480403
4-bromo-1-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268210
4-bromo-1-methyl-N-octadecyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268166
ethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate
CID 19268377
2-O-ethyl 4-O-propan-2-yl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19268188
ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate
CID 19473969
ethyl (2R)-2-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoate
CID 19263325
ethyl (2R)-2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-sulfanylpropanoate
CID 19519721
4-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]butanoyl chloride
CID 19268221
ethyl (2R)-2-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate
CID 19475846
4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268292
4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268135

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-sulfanylpropanoate (CID 19268224) is ethyl (2R)-2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-sulfanylpropanoate is CCOC(=O)[C@H](CS)NC(=O)c1nn(C)c(C(F)(F)F)c1Br.
What is the InChIKey of ethyl (2R)-2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-sulfanylpropanoate?
The InChIKey is ORPWASQEOZTKSV-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H13BrF3N3O3S/c1-3-21-10(20)5(4-22)16-9(19)7-6(12)8(11(13,14)15)18(2)17-7/h5,22H,3-4H2,1-2H3,(H,16,19)/t5-/m0/s1.
What are the key properties of ethyl (2R)-2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-sulfanylpropanoate?
ethyl (2R)-2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-sulfanylpropanoate has a molecular weight of 404.21 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 19268224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).