methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate

C21H20N4O5S — CID 24794886

IUPACmethyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCc2ccccc2)cc1NC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20N4O5S/c1-30-21(27)20-18(13-24(23-20)12-11-15-5-3-2-4-6-15)22-19(26)14-31-17-9-7-16(8-10-17)25(28)29/h2-10,13H,11-12,14H2,1H3,(H,22,26)
InChIKeyJGDPYLOQNXENEM-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.55
Rot. Bonds9

About methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate

methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate (PubChem CID 24794886) 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-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate
PubChem CID24794886
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Namemethyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCc2ccccc2)cc1NC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20N4O5S/c1-30-21(27)20-18(13-24(23-20)12-11-15-5-3-2-4-6-15)22-19(26)14-31-17-9-7-16(8-10-17)25(28)29/h2-10,13H,11-12,14H2,1H3,(H,22,26)
InChIKeyJGDPYLOQNXENEM-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate (CID 24794886) is methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate is COC(=O)c1nn(CCc2ccccc2)cc1NC(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate?
The InChIKey is JGDPYLOQNXENEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-30-21(27)20-18(13-24(23-20)12-11-15-5-3-2-4-6-15)22-19(26)14-31-17-9-7-16(8-10-17)25(28)29/h2-10,13H,11-12,14H2,1H3,(H,22,26).
What are the key properties of methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate?
methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-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-3-carboxylate is sourced from PubChem (CID 24794886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).