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

C20H24F2N4O3S — CID 52992889

IUPAC(2,4-difluorophenyl)-[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)c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H24F2N4O3S/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)17-4-3-15(21)11-18(17)22/h3-4,11,16H,5-10,12H2,1-2H3
InChIKeyAMYPQYBUKWSNST-UHFFFAOYSA-N
MW438.50 g/mol
LogP2.10
Rot. Bonds3

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

(2,4-difluorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone (PubChem CID 52992889) has the molecular formula C20H24F2N4O3S and a molecular weight of 438.50 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-difluorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
PubChem CID52992889
Molecular FormulaC20H24F2N4O3S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC Name(2,4-difluorophenyl)-[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)c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H24F2N4O3S/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)17-4-3-15(21)11-18(17)22/h3-4,11,16H,5-10,12H2,1-2H3
InChIKeyAMYPQYBUKWSNST-UHFFFAOYSA-N
XLogP2.10
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,1-Dioxothiolan-3-yl)piperazin-1-yl]-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methanone
CID 16293604
4-(dimethylsulfamoyl)-N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 4855540
4-chloro-N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 16315672
2,3-dihydroindol-1-yl-(1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)methanone
CID 52095445
1-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 17602925
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-4-fluoro-N-methylbenzamide
CID 16312708
3-chloro-N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 16321951
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 16328922
(5-cyclopropyl-1-(1,1-dioxidotetrahydrothiophen-3-yl)-1H-pyrazol-3-yl)(4-(4-fluorophenyl)piperazin-1-yl)methanone
CID 16849796
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3,3-diphenylpropanamide
CID 17488246
4-piperidin-1-ylsulfonyl-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 17508095
N-benzyl-1-(1,1-dioxidotetrahydrothiophen-3-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 17598577

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2,4-difluorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone (CID 52992889) is (2,4-difluorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,4-difluorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2,4-difluorophenyl)-[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)c2ccc(F)cc2F)CC1.
What is the InChIKey of (2,4-difluorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone?
The InChIKey is AMYPQYBUKWSNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O3S/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)17-4-3-15(21)11-18(17)22/h3-4,11,16H,5-10,12H2,1-2H3.
What are the key properties of (2,4-difluorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone?
(2,4-difluorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone has a molecular weight of 438.50 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 52992889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).