(5-bromo-2-chlorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone

C20H24BrClN4O3S — CID 90506880

IUPAC(5-bromo-2-chlorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2cc(Br)ccc2Cl)CC1
InChIInChI=1S/C20H24BrClN4O3S/c1-13-19(14(2)26(23-13)16-5-10-30(28,29)12-16)24-6-8-25(9-7-24)20(27)17-11-15(21)3-4-18(17)22/h3-4,11,16H,5-10,12H2,1-2H3
InChIKeyUTSUATVLYPMSDE-UHFFFAOYSA-N
MW515.86 g/mol
LogP3.24
Rot. Bonds3

About (5-bromo-2-chlorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone

(5-bromo-2-chlorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone (PubChem CID 90506880) has the molecular formula C20H24BrClN4O3S and a molecular weight of 515.86 g/mol. Its IUPAC name is (5-bromo-2-chlorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-chlorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
PubChem CID90506880
Molecular FormulaC20H24BrClN4O3S
Molecular Weight515.86 g/mol
Exact Mass514.04
IUPAC Name(5-bromo-2-chlorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2cc(Br)ccc2Cl)CC1
InChIInChI=1S/C20H24BrClN4O3S/c1-13-19(14(2)26(23-13)16-5-10-30(28,29)12-16)24-6-8-25(9-7-24)20(27)17-11-15(21)3-4-18(17)22/h3-4,11,16H,5-10,12H2,1-2H3
InChIKeyUTSUATVLYPMSDE-UHFFFAOYSA-N
XLogP3.24
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.86
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 90506966
3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 90506786
[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 90506821
(2,3-dimethoxyphenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506860
N-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide
CID 90507069
cyclobutyl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506962
3-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
CID 90508272
cyclohexyl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506837
1-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 90506832
5-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 90506778
3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one
CID 90506951
(3S)-3-[4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
CID 94659124

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chlorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (5-bromo-2-chlorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone (CID 90506880) is (5-bromo-2-chlorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-chlorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-chlorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2cc(Br)ccc2Cl)CC1.
What is the InChIKey of (5-bromo-2-chlorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone?
The InChIKey is UTSUATVLYPMSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrClN4O3S/c1-13-19(14(2)26(23-13)16-5-10-30(28,29)12-16)24-6-8-25(9-7-24)20(27)17-11-15(21)3-4-18(17)22/h3-4,11,16H,5-10,12H2,1-2H3.
What are the key properties of (5-bromo-2-chlorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone?
(5-bromo-2-chlorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone has a molecular weight of 515.86 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chlorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 90506880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).