[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

C21H20N4O6S — CID 25163125

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCc1c(NC(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H20N4O6S/c1-14-20(21(28)24(23(14)2)15-6-4-3-5-7-15)22-18(26)12-31-19(27)13-32-17-10-8-16(9-11-17)25(29)30/h3-11H,12-13H2,1-2H3,(H,22,26)
InChIKeyHQOBJNUGJRBJBB-UHFFFAOYSA-N
MW456.48 g/mol
LogP2.67
Rot. Bonds8

About [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 25163125) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID25163125
Molecular FormulaC21H20N4O6S
Molecular Weight456.48 g/mol
Exact Mass456.11
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCc1c(NC(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H20N4O6S/c1-14-20(21(28)24(23(14)2)15-6-4-3-5-7-15)22-18(26)12-31-19(27)13-32-17-10-8-16(9-11-17)25(29)30/h3-11H,12-13H2,1-2H3,(H,22,26)
InChIKeyHQOBJNUGJRBJBB-UHFFFAOYSA-N
XLogP2.67
TPSA125.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 25163125) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is Cc1c(NC(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is HQOBJNUGJRBJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S/c1-14-20(21(28)24(23(14)2)15-6-4-3-5-7-15)22-18(26)12-31-19(27)13-32-17-10-8-16(9-11-17)25(29)30/h3-11H,12-13H2,1-2H3,(H,22,26).
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 456.48 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 25163125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).