2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-1-one

C17H25ClN6O3S — CID 19553745

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCN(S(=O)(=O)c2cnn(C)c2)CC1)n1nc(C)c(Cl)c1C
InChIInChI=1S/C17H25ClN6O3S/c1-5-15(24-13(3)16(18)12(2)20-24)17(25)22-6-8-23(9-7-22)28(26,27)14-10-19-21(4)11-14/h10-11,15H,5-9H2,1-4H3
InChIKeySWRCZUAQVBIXQM-UHFFFAOYSA-N
MW428.95 g/mol
LogP1.37
Rot. Bonds5

About 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-1-one

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 19553745) has the molecular formula C17H25ClN6O3S and a molecular weight of 428.95 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID19553745
Molecular FormulaC17H25ClN6O3S
Molecular Weight428.95 g/mol
Exact Mass428.14
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCN(S(=O)(=O)c2cnn(C)c2)CC1)n1nc(C)c(Cl)c1C
InChIInChI=1S/C17H25ClN6O3S/c1-5-15(24-13(3)16(18)12(2)20-24)17(25)22-6-8-23(9-7-22)28(26,27)14-10-19-21(4)11-14/h10-11,15H,5-9H2,1-4H3
InChIKeySWRCZUAQVBIXQM-UHFFFAOYSA-N
XLogP1.37
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 19478252
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butan-1-one
CID 19553736
2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 19536645
(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19279365
2-(5-methylpyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
CID 19527465
4-(azetidin-1-ylsulfonyl)-1-methylpyrazole
CID 141430347
1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
CID 19536167
1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazine
CID 17022437
2-[2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485690
2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 19536119
1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527393
[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19441469

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-1-one (CID 19553745) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-1-one is CCC(C(=O)N1CCN(S(=O)(=O)c2cnn(C)c2)CC1)n1nc(C)c(Cl)c1C.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is SWRCZUAQVBIXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN6O3S/c1-5-15(24-13(3)16(18)12(2)20-24)17(25)22-6-8-23(9-7-22)28(26,27)14-10-19-21(4)11-14/h10-11,15H,5-9H2,1-4H3.
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-1-one?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 428.95 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 19553745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).