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

C20H27N3O4S — CID 2153804

IUPAC[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1C(C)(C)C
InChIInChI=1S/C20H27N3O4S/c1-7-14(8-2)19(24)27-18-17(13(3)21-22(18)20(4,5)6)28-16-12-10-9-11-15(16)23(25)26/h9-12,14H,7-8H2,1-6H3
InChIKeyLEUFJLZNOHVYLY-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.35
Rot. Bonds7

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

[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-ethylbutanoate (PubChem CID 2153804) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-ethylbutanoate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-ethylbutanoate
PubChem CID2153804
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1C(C)(C)C
InChIInChI=1S/C20H27N3O4S/c1-7-14(8-2)19(24)27-18-17(13(3)21-22(18)20(4,5)6)28-16-12-10-9-11-15(16)23(25)26/h9-12,14H,7-8H2,1-6H3
InChIKeyLEUFJLZNOHVYLY-UHFFFAOYSA-N
XLogP5.35
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.35
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] 2-ethylbutanoate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-ethylbutanoate (CID 2153804) is [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-ethylbutanoate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-ethylbutanoate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-ethylbutanoate is CCC(CC)C(=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-ethylbutanoate?
The InChIKey is LEUFJLZNOHVYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-7-14(8-2)19(24)27-18-17(13(3)21-22(18)20(4,5)6)28-16-12-10-9-11-15(16)23(25)26/h9-12,14H,7-8H2,1-6H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-ethylbutanoate?
[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 2-ethylbutanoate has a molecular weight of 405.52 g/mol, XLogP of 5.35, 7 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] 2-ethylbutanoate is sourced from PubChem (CID 2153804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).