1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone

C20H27FN4O3S — CID 53078967

IUPAC1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H27FN4O3S/c1-14(2)25-16(4)20(15(3)22-25)29(27,28)24-11-9-23(10-12-24)19(26)13-17-5-7-18(21)8-6-17/h5-8,14H,9-13H2,1-4H3
InChIKeyZEKSBKLXUMVEPL-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.30
Rot. Bonds5

About 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone

1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 53078967) has the molecular formula C20H27FN4O3S and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID53078967
Molecular FormulaC20H27FN4O3S
Molecular Weight422.53 g/mol
Exact Mass422.18
IUPAC Name1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H27FN4O3S/c1-14(2)25-16(4)20(15(3)22-25)29(27,28)24-11-9-23(10-12-24)19(26)13-17-5-7-18(21)8-6-17/h5-8,14H,9-13H2,1-4H3
InChIKeyZEKSBKLXUMVEPL-UHFFFAOYSA-N
XLogP2.30
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone (CID 53078967) is 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone is Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is ZEKSBKLXUMVEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O3S/c1-14(2)25-16(4)20(15(3)22-25)29(27,28)24-11-9-23(10-12-24)19(26)13-17-5-7-18(21)8-6-17/h5-8,14H,9-13H2,1-4H3.
What are the key properties of 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 422.53 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 53078967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).