[4-[5-[(4-butylphenyl)sulfonylamino]-1-(2-methylphenyl)pyrazol-3-yl]phenyl] acetate

C28H29N3O4S — CID 67174220

IUPAC[4-[5-[(4-butylphenyl)sulfonylamino]-1-(2-methylphenyl)pyrazol-3-yl]phenyl] acetate
SMILESCCCCc1ccc(S(=O)(=O)Nc2cc(-c3ccc(OC(C)=O)cc3)nn2-c2ccccc2C)cc1
InChIInChI=1S/C28H29N3O4S/c1-4-5-9-22-11-17-25(18-12-22)36(33,34)30-28-19-26(23-13-15-24(16-14-23)35-21(3)32)29-31(28)27-10-7-6-8-20(27)2/h6-8,10-19,30H,4-5,9H2,1-3H3
InChIKeyUQGQOLUDISBFAS-UHFFFAOYSA-N
MW503.62 g/mol
LogP5.92
Rot. Bonds9

About [4-[5-[(4-butylphenyl)sulfonylamino]-1-(2-methylphenyl)pyrazol-3-yl]phenyl] acetate

[4-[5-[(4-butylphenyl)sulfonylamino]-1-(2-methylphenyl)pyrazol-3-yl]phenyl] acetate (PubChem CID 67174220) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is [4-[5-[(4-butylphenyl)sulfonylamino]-1-(2-methylphenyl)pyrazol-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[5-[(4-butylphenyl)sulfonylamino]-1-(2-methylphenyl)pyrazol-3-yl]phenyl] acetate
PubChem CID67174220
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Name[4-[5-[(4-butylphenyl)sulfonylamino]-1-(2-methylphenyl)pyrazol-3-yl]phenyl] acetate
SMILESCCCCc1ccc(S(=O)(=O)Nc2cc(-c3ccc(OC(C)=O)cc3)nn2-c2ccccc2C)cc1
InChIInChI=1S/C28H29N3O4S/c1-4-5-9-22-11-17-25(18-12-22)36(33,34)30-28-19-26(23-13-15-24(16-14-23)35-21(3)32)29-31(28)27-10-7-6-8-20(27)2/h6-8,10-19,30H,4-5,9H2,1-3H3
InChIKeyUQGQOLUDISBFAS-UHFFFAOYSA-N
XLogP5.92
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]sulfamoyl]phenyl] acetate
CID 67173775
4-butyl-N-[3-(2-methoxyphenyl)-1-(2-methylphenyl)pyrazol-5-yl]benzenesulfonamide
CID 67174049
4-butyl-N-(4-butylbenzoyl)-N-[1-(2-methylphenyl)-3-phenylpyrazol-5-yl]benzamide
CID 67173269
4-butyl-N-[1-(4-butylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide
CID 67173912
N-[4-[[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]sulfamoyl]phenyl]acetamide
CID 67173926
2-[[2-[[3-(4-butylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772360
4-butyl-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]benzamide
CID 42730573
4-chloro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide
CID 67174142
(4-decylphenyl) acetate
CID 57064765
4-butyl-N-[1-[4-(dimethylamino)phenyl]-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide
CID 67173092
5-ethyl-2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69278426
N-(4-butylphenyl)sulfonyl-2-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 11640195

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(4-butylphenyl)sulfonylamino]-1-(2-methylphenyl)pyrazol-3-yl]phenyl] acetate?
The IUPAC name of [4-[5-[(4-butylphenyl)sulfonylamino]-1-(2-methylphenyl)pyrazol-3-yl]phenyl] acetate (CID 67174220) is [4-[5-[(4-butylphenyl)sulfonylamino]-1-(2-methylphenyl)pyrazol-3-yl]phenyl] acetate.
What is the SMILES notation for [4-[5-[(4-butylphenyl)sulfonylamino]-1-(2-methylphenyl)pyrazol-3-yl]phenyl] acetate?
The canonical SMILES for [4-[5-[(4-butylphenyl)sulfonylamino]-1-(2-methylphenyl)pyrazol-3-yl]phenyl] acetate is CCCCc1ccc(S(=O)(=O)Nc2cc(-c3ccc(OC(C)=O)cc3)nn2-c2ccccc2C)cc1.
What is the InChIKey of [4-[5-[(4-butylphenyl)sulfonylamino]-1-(2-methylphenyl)pyrazol-3-yl]phenyl] acetate?
The InChIKey is UQGQOLUDISBFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-4-5-9-22-11-17-25(18-12-22)36(33,34)30-28-19-26(23-13-15-24(16-14-23)35-21(3)32)29-31(28)27-10-7-6-8-20(27)2/h6-8,10-19,30H,4-5,9H2,1-3H3.
What are the key properties of [4-[5-[(4-butylphenyl)sulfonylamino]-1-(2-methylphenyl)pyrazol-3-yl]phenyl] acetate?
[4-[5-[(4-butylphenyl)sulfonylamino]-1-(2-methylphenyl)pyrazol-3-yl]phenyl] acetate has a molecular weight of 503.62 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(4-butylphenyl)sulfonylamino]-1-(2-methylphenyl)pyrazol-3-yl]phenyl] acetate is sourced from PubChem (CID 67174220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).