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

C16H19N3O4S — CID 756445

IUPAC[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1C(C)(C)C
InChIInChI=1S/C16H19N3O4S/c1-10-14(24-13-9-7-6-8-12(13)19(21)22)15(23-11(2)20)18(17-10)16(3,4)5/h6-9H,1-5H3
InChIKeyGAFJIGVVQLCBPY-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.93
Rot. Bonds4

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

[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] acetate (PubChem CID 756445) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] acetate
PubChem CID756445
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1C(C)(C)C
InChIInChI=1S/C16H19N3O4S/c1-10-14(24-13-9-7-6-8-12(13)19(21)22)15(23-11(2)20)18(17-10)16(3,4)5/h6-9H,1-5H3
InChIKeyGAFJIGVVQLCBPY-UHFFFAOYSA-N
XLogP3.93
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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] acetate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] acetate (CID 756445) is [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] acetate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] acetate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] acetate is CC(=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] acetate?
The InChIKey is GAFJIGVVQLCBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-10-14(24-13-9-7-6-8-12(13)19(21)22)15(23-11(2)20)18(17-10)16(3,4)5/h6-9H,1-5H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] acetate?
[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] acetate has a molecular weight of 349.41 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] acetate is sourced from PubChem (CID 756445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).