1-[3-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone

C19H26N4O3S — CID 71783872

IUPAC1-[3-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCN(CCn3nc(C)cc3C)CC2)c1
InChIInChI=1S/C19H26N4O3S/c1-15-13-16(2)23(20-15)12-9-21-7-10-22(11-8-21)27(25,26)19-6-4-5-18(14-19)17(3)24/h4-6,13-14H,7-12H2,1-3H3
InChIKeyHDQZZAPUXNSFGD-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.71
Rot. Bonds6

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

1-[3-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 71783872) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-[3-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID71783872
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name1-[3-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCN(CCn3nc(C)cc3C)CC2)c1
InChIInChI=1S/C19H26N4O3S/c1-15-13-16(2)23(20-15)12-9-21-7-10-22(11-8-21)27(25,26)19-6-4-5-18(14-19)17(3)24/h4-6,13-14H,7-12H2,1-3H3
InChIKeyHDQZZAPUXNSFGD-UHFFFAOYSA-N
XLogP1.71
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone (CID 71783872) is 1-[3-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2CCN(CCn3nc(C)cc3C)CC2)c1.
What is the InChIKey of 1-[3-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is HDQZZAPUXNSFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-15-13-16(2)23(20-15)12-9-21-7-10-22(11-8-21)27(25,26)19-6-4-5-18(14-19)17(3)24/h4-6,13-14H,7-12H2,1-3H3.
What are the key properties of 1-[3-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone?
1-[3-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 390.51 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 71783872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).