3-(azidomethyl)-5-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole

C15H21N5O2S — CID 141495053

IUPAC3-(azidomethyl)-5-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
SMILESCc1ccc(S(=O)(=O)N2N=C(C(C)(C)C)CC2CN=[N+]=[N-])cc1
InChIInChI=1S/C15H21N5O2S/c1-11-5-7-13(8-6-11)23(21,22)20-12(10-17-19-16)9-14(18-20)15(2,3)4/h5-8,12H,9-10H2,1-4H3
InChIKeyYLMBBKWMNMMXDI-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.47
Rot. Bonds4

About 3-(azidomethyl)-5-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole

3-(azidomethyl)-5-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole (PubChem CID 141495053) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-(azidomethyl)-5-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(azidomethyl)-5-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
PubChem CID141495053
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name3-(azidomethyl)-5-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
SMILESCc1ccc(S(=O)(=O)N2N=C(C(C)(C)C)CC2CN=[N+]=[N-])cc1
InChIInChI=1S/C15H21N5O2S/c1-11-5-7-13(8-6-11)23(21,22)20-12(10-17-19-16)9-14(18-20)15(2,3)4/h5-8,12H,9-10H2,1-4H3
InChIKeyYLMBBKWMNMMXDI-UHFFFAOYSA-N
XLogP3.47
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 23986304
5-(azidomethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 10266556
3-methyl-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 102531502
(3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole
CID 41209444
N-diazo-4-methylbenzenesulfonamide
CID 13661
2-(azidomethyl)-6-benzyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 132966836
(2R)-2-(3-azidopropyl)-4-[(2R,5R)-5-(3-azidopropyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole
CID 139259194
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
azidoethane;4-methylbenzenesulfonic acid
CID 175041595
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
1-(3-azidopropylsulfonyl)-4-methylbenzene
CID 61397135
3-azidopropyl 4-methylbenzenesulfonate
CID 10753505

Frequently Asked Questions

What is the IUPAC name of 3-(azidomethyl)-5-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The IUPAC name of 3-(azidomethyl)-5-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole (CID 141495053) is 3-(azidomethyl)-5-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(azidomethyl)-5-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The canonical SMILES for 3-(azidomethyl)-5-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole is Cc1ccc(S(=O)(=O)N2N=C(C(C)(C)C)CC2CN=[N+]=[N-])cc1.
What is the InChIKey of 3-(azidomethyl)-5-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The InChIKey is YLMBBKWMNMMXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-11-5-7-13(8-6-11)23(21,22)20-12(10-17-19-16)9-14(18-20)15(2,3)4/h5-8,12H,9-10H2,1-4H3.
What are the key properties of 3-(azidomethyl)-5-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole?
3-(azidomethyl)-5-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole has a molecular weight of 335.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-5-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole is sourced from PubChem (CID 141495053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).