2-(3,4-dimethylphenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide

C23H25N3O4S — CID 51065230

IUPAC2-(3,4-dimethylphenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide
SMILESCc1ccc(OCC(=O)Nc2cc(-c3ccccc3)nn2C2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C23H25N3O4S/c1-16-8-9-20(12-17(16)2)30-14-23(27)24-22-13-21(18-6-4-3-5-7-18)25-26(22)19-10-11-31(28,29)15-19/h3-9,12-13,19H,10-11,14-15H2,1-2H3,(H,24,27)
InChIKeyWTYMSSBRIWZLEM-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.54
Rot. Bonds6

About 2-(3,4-dimethylphenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide

2-(3,4-dimethylphenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide (PubChem CID 51065230) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide
PubChem CID51065230
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name2-(3,4-dimethylphenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide
SMILESCc1ccc(OCC(=O)Nc2cc(-c3ccccc3)nn2C2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C23H25N3O4S/c1-16-8-9-20(12-17(16)2)30-14-23(27)24-22-13-21(18-6-4-3-5-7-18)25-26(22)19-10-11-31(28,29)15-19/h3-9,12-13,19H,10-11,14-15H2,1-2H3,(H,24,27)
InChIKeyWTYMSSBRIWZLEM-UHFFFAOYSA-N
XLogP3.54
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethylphenoxy)-N-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(2-methylpropoxy)phenyl]pyrazol-5-yl]acetamide
CID 96564827
2-(4-chlorophenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide
CID 56729335
N-[3-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 51065169
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 27543096
N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135778451
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 18146956
(E)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-3-phenylprop-2-enamide
CID 17015994
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide
CID 18158700
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17460949
2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 45283901
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide
CID 95859500
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide
CID 47781441

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-(3,4-dimethylphenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide (CID 51065230) is 2-(3,4-dimethylphenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide is Cc1ccc(OCC(=O)Nc2cc(-c3ccccc3)nn2C2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide?
The InChIKey is WTYMSSBRIWZLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-16-8-9-20(12-17(16)2)30-14-23(27)24-22-13-21(18-6-4-3-5-7-18)25-26(22)19-10-11-31(28,29)15-19/h3-9,12-13,19H,10-11,14-15H2,1-2H3,(H,24,27).
What are the key properties of 2-(3,4-dimethylphenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide?
2-(3,4-dimethylphenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide has a molecular weight of 439.54 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 51065230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).