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

C21H20ClN3O4S — CID 56729335

IUPAC2-(4-chlorophenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide
SMILESO=C(COc1ccc(Cl)cc1)Nc1cc(-c2ccccc2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C21H20ClN3O4S/c22-16-6-8-18(9-7-16)29-13-21(26)23-20-12-19(15-4-2-1-3-5-15)24-25(20)17-10-11-30(27,28)14-17/h1-9,12,17H,10-11,13-14H2,(H,23,26)
InChIKeyRPNHBLBKKSQJDZ-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.58
Rot. Bonds6

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

2-(4-chlorophenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide (PubChem CID 56729335) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide
PubChem CID56729335
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Name2-(4-chlorophenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide
SMILESO=C(COc1ccc(Cl)cc1)Nc1cc(-c2ccccc2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C21H20ClN3O4S/c22-16-6-8-18(9-7-16)29-13-21(26)23-20-12-19(15-4-2-1-3-5-15)24-25(20)17-10-11-30(27,28)14-17/h1-9,12,17H,10-11,13-14H2,(H,23,26)
InChIKeyRPNHBLBKKSQJDZ-UHFFFAOYSA-N
XLogP3.58
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 51065169
2-(3,4-dimethylphenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide
CID 51065230
2-(3,4-dimethylphenoxy)-N-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(2-methylpropoxy)phenyl]pyrazol-5-yl]acetamide
CID 96564827
2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 45283901
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-[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-(3-fluorophenoxy)acetamide
CID 18158700
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide
CID 95859500
N-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)pyrazol-5-yl]methanesulfonamide
CID 42175137
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-(4-chlorophenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide (CID 56729335) is 2-(4-chlorophenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide is O=C(COc1ccc(Cl)cc1)Nc1cc(-c2ccccc2)nn1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide?
The InChIKey is RPNHBLBKKSQJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c22-16-6-8-18(9-7-16)29-13-21(26)23-20-12-19(15-4-2-1-3-5-15)24-25(20)17-10-11-30(27,28)14-17/h1-9,12,17H,10-11,13-14H2,(H,23,26).
What are the key properties of 2-(4-chlorophenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide?
2-(4-chlorophenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide has a molecular weight of 445.93 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 56729335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).