[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-methoxyacetate

C17H21N3O5S — CID 2153794

IUPAC[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-methoxyacetate
SMILESCOCC(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1C(C)(C)C
InChIInChI=1S/C17H21N3O5S/c1-11-15(26-13-9-7-6-8-12(13)20(22)23)16(25-14(21)10-24-5)19(18-11)17(2,3)4/h6-9H,10H2,1-5H3
InChIKeyWGSNECLIANMZLI-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.56
Rot. Bonds6

About [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-methoxyacetate

[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-methoxyacetate (PubChem CID 2153794) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-methoxyacetate
PubChem CID2153794
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-methoxyacetate
SMILESCOCC(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1C(C)(C)C
InChIInChI=1S/C17H21N3O5S/c1-11-15(26-13-9-7-6-8-12(13)20(22)23)16(25-14(21)10-24-5)19(18-11)17(2,3)4/h6-9H,10H2,1-5H3
InChIKeyWGSNECLIANMZLI-UHFFFAOYSA-N
XLogP3.56
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
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 [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-methoxyacetate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-methoxyacetate (CID 2153794) is [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-methoxyacetate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-methoxyacetate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-methoxyacetate is COCC(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1C(C)(C)C.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-methoxyacetate?
The InChIKey is WGSNECLIANMZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-11-15(26-13-9-7-6-8-12(13)20(22)23)16(25-14(21)10-24-5)19(18-11)17(2,3)4/h6-9H,10H2,1-5H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-methoxyacetate?
[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-methoxyacetate has a molecular weight of 379.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-methoxyacetate is sourced from PubChem (CID 2153794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).