[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate

C22H23N3O6S — CID 3286721

IUPAC[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H23N3O6S/c1-14-6-12-18(13-7-14)32(29,30)19-15(2)23-24(22(3,4)5)20(19)31-21(26)16-8-10-17(11-9-16)25(27)28/h6-13H,1-5H3
InChIKeyDQCAJGQVFPUYOZ-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.22
Rot. Bonds5

About [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate (PubChem CID 3286721) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate
PubChem CID3286721
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H23N3O6S/c1-14-6-12-18(13-7-14)32(29,30)19-15(2)23-24(22(3,4)5)20(19)31-21(26)16-8-10-17(11-9-16)25(27)28/h6-13H,1-5H3
InChIKeyDQCAJGQVFPUYOZ-UHFFFAOYSA-N
XLogP4.22
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-methylbenzoate
CID 3538110
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-methoxybenzoate
CID 3286723
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-methoxybenzoate
CID 4186643
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate
CID 4578207
[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate
CID 4164187
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-phenylpropanoate
CID 3632887
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-cyclopentylpropanoate
CID 5175265
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate
CID 4285839
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-nitrobenzoate
CID 4100724
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2,4-dimethoxybenzoate
CID 4643179
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-phenylprop-2-enoate
CID 3638600
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate
CID 5098861

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate (CID 3286721) is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate is Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate?
The InChIKey is DQCAJGQVFPUYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-14-6-12-18(13-7-14)32(29,30)19-15(2)23-24(22(3,4)5)20(19)31-21(26)16-8-10-17(11-9-16)25(27)28/h6-13H,1-5H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate?
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate has a molecular weight of 457.51 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate is sourced from PubChem (CID 3286721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).