4-(azidomethyl)-1-(4-methylsulfonylphenyl)pyrazole

C11H11N5O2S — CID 59406424

IUPAC4-(azidomethyl)-1-(4-methylsulfonylphenyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-n2cc(CN=[N+]=[N-])cn2)cc1
InChIInChI=1S/C11H11N5O2S/c1-19(17,18)11-4-2-10(3-5-11)16-8-9(7-14-16)6-13-15-12/h2-5,7-8H,6H2,1H3
InChIKeyBLVJJAZDQOSXGH-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.09
Rot. Bonds4

About 4-(azidomethyl)-1-(4-methylsulfonylphenyl)pyrazole

4-(azidomethyl)-1-(4-methylsulfonylphenyl)pyrazole (PubChem CID 59406424) has the molecular formula C11H11N5O2S and a molecular weight of 277.31 g/mol. Its IUPAC name is 4-(azidomethyl)-1-(4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name4-(azidomethyl)-1-(4-methylsulfonylphenyl)pyrazole
PubChem CID59406424
Molecular FormulaC11H11N5O2S
Molecular Weight277.31 g/mol
Exact Mass277.06
IUPAC Name4-(azidomethyl)-1-(4-methylsulfonylphenyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-n2cc(CN=[N+]=[N-])cn2)cc1
InChIInChI=1S/C11H11N5O2S/c1-19(17,18)11-4-2-10(3-5-11)16-8-9(7-14-16)6-13-15-12/h2-5,7-8H,6H2,1H3
InChIKeyBLVJJAZDQOSXGH-UHFFFAOYSA-N
XLogP2.09
TPSA100.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-(4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 4-(azidomethyl)-1-(4-methylsulfonylphenyl)pyrazole (CID 59406424) is 4-(azidomethyl)-1-(4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 4-(azidomethyl)-1-(4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 4-(azidomethyl)-1-(4-methylsulfonylphenyl)pyrazole is CS(=O)(=O)c1ccc(-n2cc(CN=[N+]=[N-])cn2)cc1.
What is the InChIKey of 4-(azidomethyl)-1-(4-methylsulfonylphenyl)pyrazole?
The InChIKey is BLVJJAZDQOSXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2S/c1-19(17,18)11-4-2-10(3-5-11)16-8-9(7-14-16)6-13-15-12/h2-5,7-8H,6H2,1H3.
What are the key properties of 4-(azidomethyl)-1-(4-methylsulfonylphenyl)pyrazole?
4-(azidomethyl)-1-(4-methylsulfonylphenyl)pyrazole has a molecular weight of 277.31 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-(4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 59406424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).