methyl 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate

C21H20BrN3O3S — CID 25009545

IUPACmethyl 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2ccc(Br)cc2)cnn1CCc1ccccc1
InChIInChI=1S/C21H20BrN3O3S/c1-28-21(27)20-18(13-23-25(20)12-11-15-5-3-2-4-6-15)24-19(26)14-29-17-9-7-16(22)8-10-17/h2-10,13H,11-12,14H2,1H3,(H,24,26)
InChIKeyJYYVKRBENBOFNN-UHFFFAOYSA-N
MW474.38 g/mol
LogP4.41
Rot. Bonds8

About methyl 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate

methyl 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate (PubChem CID 25009545) has the molecular formula C21H20BrN3O3S and a molecular weight of 474.38 g/mol. Its IUPAC name is methyl 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
PubChem CID25009545
Molecular FormulaC21H20BrN3O3S
Molecular Weight474.38 g/mol
Exact Mass473.04
IUPAC Namemethyl 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2ccc(Br)cc2)cnn1CCc1ccccc1
InChIInChI=1S/C21H20BrN3O3S/c1-28-21(27)20-18(13-23-25(20)12-11-15-5-3-2-4-6-15)24-19(26)14-29-17-9-7-16(22)8-10-17/h2-10,13H,11-12,14H2,1H3,(H,24,26)
InChIKeyJYYVKRBENBOFNN-UHFFFAOYSA-N
XLogP4.41
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate with MolForge

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Related Compounds

Methyl 1-(2-phenylethyl)-4-(3-phenylpropanamido)-1H-pyrazole-3-carboxylate
CID 25009729
Methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
CID 72700741
Methyl 4-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
CID 73347673
Methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
CID 73352269
4-[[2-[(4-Bromophenyl)thio]acetyl]amino]-1-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid
CID 25009726
Methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate
CID 25009202
4-[[2-(4-Fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid
CID 141201998
4-[[2-(4-Fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylic acid
CID 172707365
Methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
CID 172824430
Methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate
CID 19341651
Methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate
CID 24794886
Methyl 1-(2-phenylethyl)-4-[(2-phenylsulfanylacetyl)amino]pyrazole-3-carboxylate
CID 25009198

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate (CID 25009545) is methyl 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate is COC(=O)c1c(NC(=O)CSc2ccc(Br)cc2)cnn1CCc1ccccc1.
What is the InChIKey of methyl 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate?
The InChIKey is JYYVKRBENBOFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3S/c1-28-21(27)20-18(13-23-25(20)12-11-15-5-3-2-4-6-15)24-19(26)14-29-17-9-7-16(22)8-10-17/h2-10,13H,11-12,14H2,1H3,(H,24,26).
What are the key properties of methyl 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate?
methyl 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate has a molecular weight of 474.38 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 25009545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).