3-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide

C20H26Cl2N4O2S — CID 90508272

IUPAC3-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H26Cl2N4O2S/c1-14-20(15(2)26(23-14)18-5-10-29(27,28)13-18)25-8-6-24(7-9-25)12-16-3-4-17(21)11-19(16)22/h3-4,11,18H,5-10,12-13H2,1-2H3
InChIKeyBJHZRIAUDQFJPQ-UHFFFAOYSA-N
MW457.43 g/mol
LogP3.49
Rot. Bonds4

About 3-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide

3-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide (PubChem CID 90508272) has the molecular formula C20H26Cl2N4O2S and a molecular weight of 457.43 g/mol. Its IUPAC name is 3-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
PubChem CID90508272
Molecular FormulaC20H26Cl2N4O2S
Molecular Weight457.43 g/mol
Exact Mass456.12
IUPAC Name3-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H26Cl2N4O2S/c1-14-20(15(2)26(23-14)18-5-10-29(27,28)13-18)25-8-6-24(7-9-25)12-16-3-4-17(21)11-19(16)22/h3-4,11,18H,5-10,12-13H2,1-2H3
InChIKeyBJHZRIAUDQFJPQ-UHFFFAOYSA-N
XLogP3.49
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide
CID 90508203
(5-bromo-2-chlorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506880
N-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide
CID 90507069
(3S)-3-[4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
CID 94659124
2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 90508186
N-(2,4-dimethylphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide
CID 90508190
N-(3,4-dimethylphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide
CID 90508249
2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 56724358
[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 90506966
N-(3,4-dimethoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide
CID 90508211
2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 90508231
1-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 90506832

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide (CID 90508272) is 3-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(Cc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 3-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is BJHZRIAUDQFJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N4O2S/c1-14-20(15(2)26(23-14)18-5-10-29(27,28)13-18)25-8-6-24(7-9-25)12-16-3-4-17(21)11-19(16)22/h3-4,11,18H,5-10,12-13H2,1-2H3.
What are the key properties of 3-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide?
3-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 457.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 90508272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).