[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate

C23H28N2O3S — CID 3658647

IUPAC[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate
SMILESCc1ccc(-n2nc(C(C)C)cc2OS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H28N2O3S/c1-16(2)21-15-22(25(24-21)19-11-7-17(3)8-12-19)28-29(26,27)20-13-9-18(10-14-20)23(4,5)6/h7-16H,1-6H3
InChIKeyOZMLQKPVWMDXFY-UHFFFAOYSA-N
MW412.56 g/mol
LogP5.37
Rot. Bonds5

About [1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate

[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate (PubChem CID 3658647) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is [1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate
PubChem CID3658647
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate
SMILESCc1ccc(-n2nc(C(C)C)cc2OS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H28N2O3S/c1-16(2)21-15-22(25(24-21)19-11-7-17(3)8-12-19)28-29(26,27)20-13-9-18(10-14-20)23(4,5)6/h7-16H,1-6H3
InChIKeyOZMLQKPVWMDXFY-UHFFFAOYSA-N
XLogP5.37
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate
CID 42727037
[1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-methoxybenzenesulfonate
CID 42727183
[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
CID 42727157
[1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-2-sulfonate
CID 42727225
2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]oxysulfonylbenzoic acid
CID 22696558
[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl] octane-1-sulfonate
CID 42658017
[bis(4-tert-butylphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate
CID 139822492
[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate
CID 42727104
3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate
CID 89439343
[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 4-methylbenzenesulfonate
CID 91130391
2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
CID 139843459
[3-(tetrazol-1-yl)phenyl] 4-tert-butylbenzenesulfonate
CID 26942777

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate?
The IUPAC name of [1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate (CID 3658647) is [1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate.
What is the SMILES notation for [1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate?
The canonical SMILES for [1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate is Cc1ccc(-n2nc(C(C)C)cc2OS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate?
The InChIKey is OZMLQKPVWMDXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-16(2)21-15-22(25(24-21)19-11-7-17(3)8-12-19)28-29(26,27)20-13-9-18(10-14-20)23(4,5)6/h7-16H,1-6H3.
What are the key properties of [1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate?
[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate has a molecular weight of 412.56 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 3658647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).