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

C21H20N4O5S — CID 73352269

IUPACmethyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2ccc([N+](=O)[O-])cc2)cnn1CCc1ccccc1
InChIInChI=1S/C21H20N4O5S/c1-30-21(27)20-18(13-22-24(20)12-11-15-5-3-2-4-6-15)23-19(26)14-31-17-9-7-16(8-10-17)25(28)29/h2-10,13H,11-12,14H2,1H3,(H,23,26)
InChIKeyHRNHDIVPSSXCAR-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.55
Rot. Bonds9

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

methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate (PubChem CID 73352269) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
PubChem CID73352269
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Namemethyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2ccc([N+](=O)[O-])cc2)cnn1CCc1ccccc1
InChIInChI=1S/C21H20N4O5S/c1-30-21(27)20-18(13-22-24(20)12-11-15-5-3-2-4-6-15)23-19(26)14-31-17-9-7-16(8-10-17)25(28)29/h2-10,13H,11-12,14H2,1H3,(H,23,26)
InChIKeyHRNHDIVPSSXCAR-UHFFFAOYSA-N
XLogP3.55
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
CID 25009545
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-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
Ethyl 3-(((1-(2-((3-nitrophenyl)amino)-2-oxoethyl)-1h-1,2,3-triazol-4-yl)methyl)thio)-5,6-diphenylpyridazine-4-carboxylate
CID 168355290
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
Methyl 4-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate
CID 25009199
Methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate
CID 25009200

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate (CID 73352269) is methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate is COC(=O)c1c(NC(=O)CSc2ccc([N+](=O)[O-])cc2)cnn1CCc1ccccc1.
What is the InChIKey of methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate?
The InChIKey is HRNHDIVPSSXCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-30-21(27)20-18(13-22-24(20)12-11-15-5-3-2-4-6-15)23-19(26)14-31-17-9-7-16(8-10-17)25(28)29/h2-10,13H,11-12,14H2,1H3,(H,23,26).
What are the key properties of methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate?
methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate has a molecular weight of 440.48 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 73352269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).