1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine

C18H25FN4O3S — CID 71783870

IUPAC1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCN(CCn2nc(C)cc2C)CC1
InChIInChI=1S/C18H25FN4O3S/c1-14-12-15(2)23(20-14)11-8-21-6-9-22(10-7-21)27(24,25)18-13-16(19)4-5-17(18)26-3/h4-5,12-13H,6-11H2,1-3H3
InChIKeyIDVFSAOLBAPTHL-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.65
Rot. Bonds6

About 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine

1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine (PubChem CID 71783870) has the molecular formula C18H25FN4O3S and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine
PubChem CID71783870
Molecular FormulaC18H25FN4O3S
Molecular Weight396.49 g/mol
Exact Mass396.16
IUPAC Name1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCN(CCn2nc(C)cc2C)CC1
InChIInChI=1S/C18H25FN4O3S/c1-14-12-15(2)23(20-14)11-8-21-6-9-22(10-7-21)27(24,25)18-13-16(19)4-5-17(18)26-3/h4-5,12-13H,6-11H2,1-3H3
InChIKeyIDVFSAOLBAPTHL-UHFFFAOYSA-N
XLogP1.65
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine (CID 71783870) is 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine is COc1ccc(F)cc1S(=O)(=O)N1CCN(CCn2nc(C)cc2C)CC1.
What is the InChIKey of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine?
The InChIKey is IDVFSAOLBAPTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O3S/c1-14-12-15(2)23(20-14)11-8-21-6-9-22(10-7-21)27(24,25)18-13-16(19)4-5-17(18)26-3/h4-5,12-13H,6-11H2,1-3H3.
What are the key properties of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine?
1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine has a molecular weight of 396.49 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 71783870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).