3-tert-butyl-5-isocyanato-1-(4-methylsulfonylphenyl)pyrazole

C15H17N3O3S — CID 86647900

IUPAC3-tert-butyl-5-isocyanato-1-(4-methylsulfonylphenyl)pyrazole
SMILESCC(C)(C)c1cc(N=C=O)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C15H17N3O3S/c1-15(2,3)13-9-14(16-10-19)18(17-13)11-5-7-12(8-6-11)22(4,20)21/h5-9H,1-4H3
InChIKeyGYYKJSPNEOQJSL-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.54
Rot. Bonds3

About 3-tert-butyl-5-isocyanato-1-(4-methylsulfonylphenyl)pyrazole

3-tert-butyl-5-isocyanato-1-(4-methylsulfonylphenyl)pyrazole (PubChem CID 86647900) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-tert-butyl-5-isocyanato-1-(4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name3-tert-butyl-5-isocyanato-1-(4-methylsulfonylphenyl)pyrazole
PubChem CID86647900
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name3-tert-butyl-5-isocyanato-1-(4-methylsulfonylphenyl)pyrazole
SMILESCC(C)(C)c1cc(N=C=O)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C15H17N3O3S/c1-15(2,3)13-9-14(16-10-19)18(17-13)11-5-7-12(8-6-11)22(4,20)21/h5-9H,1-4H3
InChIKeyGYYKJSPNEOQJSL-UHFFFAOYSA-N
XLogP2.54
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-isocyanato-1-(4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 3-tert-butyl-5-isocyanato-1-(4-methylsulfonylphenyl)pyrazole (CID 86647900) is 3-tert-butyl-5-isocyanato-1-(4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 3-tert-butyl-5-isocyanato-1-(4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 3-tert-butyl-5-isocyanato-1-(4-methylsulfonylphenyl)pyrazole is CC(C)(C)c1cc(N=C=O)n(-c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of 3-tert-butyl-5-isocyanato-1-(4-methylsulfonylphenyl)pyrazole?
The InChIKey is GYYKJSPNEOQJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-15(2,3)13-9-14(16-10-19)18(17-13)11-5-7-12(8-6-11)22(4,20)21/h5-9H,1-4H3.
What are the key properties of 3-tert-butyl-5-isocyanato-1-(4-methylsulfonylphenyl)pyrazole?
3-tert-butyl-5-isocyanato-1-(4-methylsulfonylphenyl)pyrazole has a molecular weight of 319.39 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-isocyanato-1-(4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 86647900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).