1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-fluorophenyl)ethanone

C19H25FN4O3S — CID 53078907

IUPAC1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCCn1nc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3cccc(F)c3)CC2)c1C
InChIInChI=1S/C19H25FN4O3S/c1-4-24-15(3)19(14(2)21-24)28(26,27)23-10-8-22(9-11-23)18(25)13-16-6-5-7-17(20)12-16/h5-7,12H,4,8-11,13H2,1-3H3
InChIKeyJXMWUZCFHDIPJO-UHFFFAOYSA-N
MW408.50 g/mol
LogP1.73
Rot. Bonds5

About 1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-fluorophenyl)ethanone

1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 53078907) has the molecular formula C19H25FN4O3S and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-fluorophenyl)ethanone
PubChem CID53078907
Molecular FormulaC19H25FN4O3S
Molecular Weight408.50 g/mol
Exact Mass408.16
IUPAC Name1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCCn1nc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3cccc(F)c3)CC2)c1C
InChIInChI=1S/C19H25FN4O3S/c1-4-24-15(3)19(14(2)21-24)28(26,27)23-10-8-22(9-11-23)18(25)13-16-6-5-7-17(20)12-16/h5-7,12H,4,8-11,13H2,1-3H3
InChIKeyJXMWUZCFHDIPJO-UHFFFAOYSA-N
XLogP1.73
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-fluorophenyl)ethanone (CID 53078907) is 1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-fluorophenyl)ethanone is CCn1nc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3cccc(F)c3)CC2)c1C.
What is the InChIKey of 1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-fluorophenyl)ethanone?
The InChIKey is JXMWUZCFHDIPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3S/c1-4-24-15(3)19(14(2)21-24)28(26,27)23-10-8-22(9-11-23)18(25)13-16-6-5-7-17(20)12-16/h5-7,12H,4,8-11,13H2,1-3H3.
What are the key properties of 1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-fluorophenyl)ethanone?
1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 408.50 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 53078907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).