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

C22H23N3O6S — CID 3286720

IUPAC[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H23N3O6S/c1-14-9-11-18(12-10-14)32(29,30)19-15(2)23-24(22(3,4)5)20(19)31-21(26)16-7-6-8-17(13-16)25(27)28/h6-13H,1-5H3
InChIKeyUXHNSHXTSUAXSZ-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.22
Rot. Bonds5

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

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-nitrobenzoate (PubChem CID 3286720) 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] 3-nitrobenzoate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-nitrobenzoate
PubChem CID3286720
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H23N3O6S/c1-14-9-11-18(12-10-14)32(29,30)19-15(2)23-24(22(3,4)5)20(19)31-21(26)16-7-6-8-17(13-16)25(27)28/h6-13H,1-5H3
InChIKeyUXHNSHXTSUAXSZ-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-nitrobenzoate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-nitrobenzoate (CID 3286720) is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-nitrobenzoate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-nitrobenzoate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-nitrobenzoate is Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-nitrobenzoate?
The InChIKey is UXHNSHXTSUAXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-14-9-11-18(12-10-14)32(29,30)19-15(2)23-24(22(3,4)5)20(19)31-21(26)16-7-6-8-17(13-16)25(27)28/h6-13H,1-5H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-nitrobenzoate?
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-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] 3-nitrobenzoate is sourced from PubChem (CID 3286720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).