1-[4-[4-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone

C24H25ClN4O4S — CID 4854936

IUPAC1-[4-[4-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nc(C)c(Cl)c4C)cc3)CC2)cc1
InChIInChI=1S/C24H25ClN4O4S/c1-16-23(25)17(2)29(26-16)21-8-4-20(5-9-21)24(31)27-12-14-28(15-13-27)34(32,33)22-10-6-19(7-11-22)18(3)30/h4-11H,12-15H2,1-3H3
InChIKeyCHTKCGIAUZIQOG-UHFFFAOYSA-N
MW501.01 g/mol
LogP3.49
Rot. Bonds5

About 1-[4-[4-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 4854936) has the molecular formula C24H25ClN4O4S and a molecular weight of 501.01 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID4854936
Molecular FormulaC24H25ClN4O4S
Molecular Weight501.01 g/mol
Exact Mass500.13
IUPAC Name1-[4-[4-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nc(C)c(Cl)c4C)cc3)CC2)cc1
InChIInChI=1S/C24H25ClN4O4S/c1-16-23(25)17(2)29(26-16)21-8-4-20(5-9-21)24(31)27-12-14-28(15-13-27)34(32,33)22-10-6-19(7-11-22)18(3)30/h4-11H,12-15H2,1-3H3
InChIKeyCHTKCGIAUZIQOG-UHFFFAOYSA-N
XLogP3.49
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.01
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone (CID 4854936) is 1-[4-[4-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nc(C)c(Cl)c4C)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is CHTKCGIAUZIQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4S/c1-16-23(25)17(2)29(26-16)21-8-4-20(5-9-21)24(31)27-12-14-28(15-13-27)34(32,33)22-10-6-19(7-11-22)18(3)30/h4-11H,12-15H2,1-3H3.
What are the key properties of 1-[4-[4-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 501.01 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 4854936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).