2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide

C16H17Cl2N3O4S — CID 45283901

IUPAC2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H17Cl2N3O4S/c1-10-6-15(21(20-10)12-4-5-26(23,24)9-12)19-16(22)8-25-14-3-2-11(17)7-13(14)18/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,19,22)
InChIKeyNVBSEMQBJVQXCV-UHFFFAOYSA-N
MW418.30 g/mol
LogP2.88
Rot. Bonds5

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

2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide (PubChem CID 45283901) has the molecular formula C16H17Cl2N3O4S and a molecular weight of 418.30 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
PubChem CID45283901
Molecular FormulaC16H17Cl2N3O4S
Molecular Weight418.30 g/mol
Exact Mass417.03
IUPAC Name2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H17Cl2N3O4S/c1-10-6-15(21(20-10)12-4-5-26(23,24)9-12)19-16(22)8-25-14-3-2-11(17)7-13(14)18/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,19,22)
InChIKeyNVBSEMQBJVQXCV-UHFFFAOYSA-N
XLogP2.88
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 27543096
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide
CID 95859500
2-(3-chloro-4-fluoro-N-methylanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 138999548
2-(2,4-dichlorophenoxy)-N-[2-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]acetamide
CID 74753944
2-(4-chlorophenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide
CID 56729335
3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide
CID 134043223
2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide
CID 39974928
N-[3-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 51065169
N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine
CID 71879848
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide
CID 51194437
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2853637

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide (CID 45283901) is 2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide is Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?
The InChIKey is NVBSEMQBJVQXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O4S/c1-10-6-15(21(20-10)12-4-5-26(23,24)9-12)19-16(22)8-25-14-3-2-11(17)7-13(14)18/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,19,22).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?
2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide has a molecular weight of 418.30 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 45283901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).